2,2,4-Trimetil-1,3-Pentanediol Diisobutirato - C16H30O4 - PubChem

COMPOUND SUMMARY
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
PubChem CID 23284
Structure
2D 3D
Find Similar Structures
Chemical Safety
Irritant Health Hazard
Laboratory Chemical Safety Summary (LCSS) Datasheet
Molecular Formula C16H30O4
6846-50-0
2,2,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)
Synonyms Kodaflex txib
TXIB
More...
Molecular Weight 286.41
Modify Create
Dates
2022-06-25 2005-03-27
2,2,4-Trimethyl-1,3-pentadienol diisobutyrate is a diester.
ChEBI
1 Structures
1.1 2D Structure
Chemical Structure
Depiction
PubChem
1.2 3D Conformer
PubChem
2 Names and Identifiers
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
PubChem
2.1.2 InChI
InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
PubChem
2.1.3 InChI Key
OMVSWZDEEGIJJI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
PubChem
2.1.4 Canonical SMILES
CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
PubChem
2.2 Molecular Formula

C16H30O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
PubChem
2.3 Other Identifiers
2.3.1 CAS
6846-50-0
CAS Common Chemistry; ChemIDplus; EPA Chemicals under the TSCA; EPA DSSTox; European Chemicals Agency (ECHA); Hazardous Substances Data Bank (HSDB); Occupational Safety and Health Administration (OSH
2.3.2 Deprecated CAS
53490-81-6, 1206955-85-2, 939776-40-6
ChemIDplus
2.3.3 European Community (EC) Number
229-934-9
European Chemicals Agency (ECHA)
2.3.4 DSSTox Substance ID
DTXSID1027635
EPA DSSTox
2.3.5 Wikidata
Q27162056
Wikidata
2.4 Synonyms
2.4.1 Términos de entrada de MeSH
2,2,4-trimetil-1,3-diisobutirato de pentanediol
Kodaflex TXIB
Encabezados de temas médicos (MeSH)

2.4.2 Sinónimos suministrados por el depositante
6846-50-0 DSSTox_CID_7635 (R)-?-(p-metilfenil)alanina NCGC00164194-03

2,2,4-Trimetil-1,3-diisobutirato de pentanediol 2,2,4-Trimetil-1,3-pentadienol diisobutirato CHEMBL3183335 NCGC00254147-01
2,2,4-trimetilpentano-1,3-diil bis(2-metilpropanoato) DSSTox_RID_78535 DTXSID1027635 NCGC00260003-01
Kodaflex txib DSSTox_GSID_27635 1,3-pentanediol, 2,2,4-trimetil-, diisobutirato (éster) LS-14544
TXIB trimetil-1,3-pentanediol diisobutirato Tox21_202454 FT-0609109
Ácido propanoico, 2-metil-, 2,2-dimetil-1-(1-metiletilo)-1,3-propanodilo éster CAS-6846-50-0 Tox21_300316 T0997
1-Isopropil-2,2-dimetiltrimetileno diisobutirato EINECS 229-934-9 0569AC 2,2,4-trimetil-1,3,-pentanediol
2,2,4-Trimetilpentanediol-1,3-diisobutirato 1878083 BRN MFCD00059267 E82998
[2,2,4-trimetil-3-(2-metilpropanoiloxi)pentil] 2-metilpropanoato HSDB 8097 AKOS015900127 1,3-pentanediol, 2,2,4-trimetil-
Ácido isobutírico, éster de 1-isopropil-2,2-dimetiltrimetileno 2,2,4-Trimetil-1,3-pentanediol éster CS-W012217 W-104669
CHEBI:89871 CE 229-934-9 NCGC00164194-01 Pregunta 27162056
DIMETIL PENTANIL DIISOBUTIRATO SCHEMBL43993 NCGC00164194-02 2,2,4-Trimetil-1,3-pentandiil-b
PubChem
3 Propiedades químicas y físicas
3.1 Propiedades calculadas
Nombre de la propiedad Valor de la propiedad Referencia
Peso molecular 286.41 Calculado por PubChem 2.1 (versión 2021.05.07)
XLogP3-AA 4.7 Calculado por XLogP3 3.0 (versión 2021.05.07)
Recuento de donantes de enlaces de hidrógeno 0 Calculado por Cactvs 3.4.8.18 (versión PubChem 2021.05.07)
Recuento de aceptores de enlaces de hidrógeno 4 Calculado por Cactvs 3.4.8.18 (versión PubChem 2021.05.07)
Recuento de bonos giratorios 9 Calculado por Cactvs 3.4.8.18 (versión PubChem 2021.05.07)
Masa exacta 286.21440943 Calculado por PubChem 2.1 (versión 2021.05.07)
Masa monoisotópica 286.21440943 Calculado por PubChem 2.1 (versión 2021.05.07)
Superficie polar topológica 52,6 Å² Calculado por Cactvs 3.4.8.18 (versión PubChem 2021.05.07)
Recuento de átomos pesados 20 Calculado por PubChem
Cargo formal 0 Calculado por PubChem
Complejidad 329 Calculado por Cactvs 3.4.8.18 (versión PubChem 2021.05.07)
Recuento de átomos de isótopos 0 Calculado por PubChem
Recuento definido de estereocentros atom 0 Calculado por PubChem
Recuento indefinido de estereocentros de átomos 1 Calculado por PubChem
Recuento de estereocentros de enlace definidos 0 Calculado por PubChem
Recuento de estereocentros de enlace indefinidos 0 Calculado por PubChem
Recuento de unidades unidas covalentemente 1 Calculado por PubChem
El compuesto está canonicalizado Sí Calculado por PubChem (versión 2021.05.07)
PubChem
3.2 Propiedades experimentales
3.2.1 Descripción física
Líquido
Productos químicos de la EPA bajo la TSCA
Líquido transparente con olor a humedad.
Administración de Seguridad y Salud Ocupacional (OSHA)
3.2.2 Color/Forma
Color bajo
Parsons TE; Enciclopedia Kirk-Othmer de Tecnología Química. (1999-2012). Nueva York, NY: John Wiley & Sons; Glicoles, Otros glicoles. Fecha de publicación en línea: 4 de diciembre de 2000
Banco de datos sobre sustancias peligrosas (HSDB)
3.2.3 Punto de ebullición
380 °C
Cragg ST; Toxicología de Patty. (1999-2012). Nueva York, NY: John Wiley & Sons, Inc. Éteres de glicol: Éteres de propileno, butileno, glicol y otros derivados del glicol. Fecha de publicación en línea: 17 ago 2012
716 °F
3.2.4 Punto de fusión
Punto de congelación: -70 °C

-94 °F
3.2.5 Punto de inflamación
250 °F (121 °C) (taza abierta)

Asociación Nacional de Protección contra Incendios; Guía de protección contra incendios de materiales peligrosos. 14ª Edición, Quincy, MA 2010, p. 325-113
250 °F (taza abierta)

3.2.6 Solubilidad
En agua, 11,4 mg/L a 25 °C (est)

EPA de los Estados Unidos; Suite de interfaz de programa de estimación (EPI). Versión 4.1. Enero, 2011. Disponible a partir del 26 de octubre de 2012: https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
3.2.7 Densidad
0,94 a 25 °C/4 °C
3.2.8 Densidad de vapor
9.9 (Aire = 1)
3.2.9 Presión de vapor
8,5X10-3 mm Hg a 25 °C (est)
8,5x10(-3) mmHg
3.2.10 Registro
log Kow = 4.91 (est)

3.2.11 Constante de la Ley de Henrys
Constante de la Ley de Henry = 1.07X10-5 atm-cu m/mol a 25 °C (est)

3.2.12 Temperatura de autoignición
795 °F (424 °C)

Asociación Nacional de Protección contra Incendios; Guía de protección contra incendios de materiales peligrosos. 14ª Edición, Quincy, MA 2010, p. 325-113
3.2.13 Descomposición
Cuando se calienta para descomponerse emite humo acre y humos irritantes.

Lewis, R.J. Sr. (ed) Propiedades peligrosas de los materiales industriales de Sax. 11ª Edición. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., pág. 3593
3.2.14 Índice de retención de Kovats
Estándar no polar 1591
Semi-estándar no polar 1587.5
Centro de datos de espectrometría de masas NIST
3.2.15 Otras propiedades experimentales
Factores de conversión: 1 ppm = aproximadamente 11,68 mg/cu m; 1 mg/L = aproximadamente 85,7 ppm a 25 °C
Velocidad de reacción del radical hidroxilo constante = 1,14X10-11 cu cm/molc-sec a 25 °C (est)


4 Información espectral
4.1 Espectros de RMN 1D
4.1.1 Espectros de RMN de 1H
Fuente de espectro Sigma-Aldrich Co. LLC.
Fuente de la muestra Sigma-Aldrich Co. LLC.
Número de catálogo 368652
Derechos de autor Derechos de autor © 2021 Sigma-Aldrich Co. LLC. - Compilación de base de datos Copyright © 2021 John Wiley & Sons, Inc. Todos los derechos reservados.
Miniatura
SpectraBase
4.1.2 Espectros de RMN de 13C
Nombre del instrumento Jeol FX-100
Derechos de autor Derechos de autor © 2002-2021 Wiley-VCH Verlag GmbH & Co. KGaA. Todos los derechos reservados.
Miniatura
SpectraBase
Fuente de espectro Sigma-Aldrich Co. LLC.
Fuente de la muestra Sigma-Aldrich Co. LLC.
Derechos de autor Derechos de autor © 2021 Sigma-Aldrich Co. LLC. - Compilación de base de datos Copyright © 2021 John Wiley & Sons, Inc. Todos los derechos reservados.
Miniatura
SpectraBase
4.2 Espectrometría de masas
4.2.1 GC-MS
Mostrando 2 de 5 Ver más
Número NIST 417295
Biblioteca Biblioteca principal
Picos totales 70
m/z Pico superior 71
m/z 2º más alto 43
Miniatura
Número NIST 417825
Biblioteca Replicar biblioteca
Picos totales 72
m/z Pico superior 71
Miniatura
4.3 Espectros IR
4.3.1 Espectros FTIR
Técnica NEAT (KBr)
Fuente de espectro SRL
Fuente de la muestra Eastman Chemical Products, Inc., Kingsport, Tennessee
Derechos de autor Derechos de autor © 1980, 1981-2021 John Wiley & Sons, Inc. Todos los derechos reservados.
Miniatura
SpectraBase
4.3.2 Espectros ATR-IR
Nombre del instrumento Bio-Rad FTS
Técnica ATR-Neat (DurasamplIR II)
Fuente de espectro Investigación Espectral Forense
Fuente de la muestra Scientific Polymer Products, Inc.
Número de catálogo P-191
Número de lote 380301001
Derechos de autor Derechos de autor © 2012-2021 John Wiley & Sons, Inc. Todos los derechos reservados.
Miniatura
SpectraBase
Nombre del instrumento Bruker Tensor 27 FT-IR
Técnica ATR-Neat (DuraSamplIR II)
Fuente de espectro Laboratorios Bio-Rad, Inc.
Fuente de la muestra Sigma-Aldrich Company Llc.
Número de lote MKBH1533V
Miniatura
SpectraBase
4.4 Espectros Raman

Nombre del instrumento Espectrómetro Bruker MultiRAM Stand Alone FT-Raman
Técnica FT-Raman
Fuente de espectro Laboratorios Bio-Rad
Fuente de la muestra Sigma-Aldrich Company Llc.
Número de lote MKBH1533V
Miniatura
SpectraBase
5 Registros relacionados
5.1 Compuestos relacionados con la anotación
60 items View More Rows & Details
SORT BY Compound CID
Structure Compound CID Name Molecular Formula Molecular Weight, g/mol
23284 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate C16H30O4 286.41
90798 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate C19H28O4 320.4
PubChem
5.2 Compuestos relacionados

Misma conectividad 3 Récords
Mismo padre, conectividad 4 Récords
Mismo padre, exacto 2 Récords
Mezclas, componentes y
10 Récords
formas neutralizadas
Compuestos similares 57 Registros
PubChem
5.3 Sustancias
5.3.1 Sustancias relacionadas
Todo 113 Registros
Mismo 102 Registros
Mezcla 11 Récords
PubChem
5.3.2 Sustancias por categoría
PubChem
5.4 Entrez Crosslinks

PubMed 11 Records
Taxonomy 1 Record
Gene 2 Records
PubChem
6 Chemical Vendors
PubChem
7 Food Additives and Ingredients
7.1 FDA Inventory of Effective Food Contact Substance Notifications - FCN
Food Contact Substance 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS Reg. No. 6846-50-0).
Manufacturer Eastman Chemical Company
Effective Date Apr 29, 2006
As a plasticizer for repeat-use vinyl chloride polymers that may contact food, including vinyl chloride polymer-based gloves used in processing food and as a component of coatings
Intended Use
for paper and paperboard intended to contact dry food.
The FCS will be used at a level not to exceed 10 percent by weight of the finished, repeat-use vinyl chloride polymers and at temperatures not to exceed 100°C. The FCS will also be
Limitations/Specifications
used in coatings for paper and paperboard that may contact Food Type VIII (dry solids with the surface containing no free fat or oil) as described in Table 1.
National Environmental
Categorical Exclusion 25.32(i), ( j), and Environmental Assessment (in PDF, 309 kB)
Policy Act
FDA Decision Categorical Exclusion Memo/Finding of No Significant Impact (FONSI)
According to Section 409(h)(1)(C) of the Federal Food, Drug, and Cosmetic Act, food contact substance notifications (FCNs) are effective only for the listed manufacturer and its
Notification
customers. Other manufacturers must submit their own FCN for the same food contact substance and intended use.
FDA Center for Food Safety and Applied Nutrition (CFSAN)
Food Contact Substance 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (TXIB) (CAS Reg. No. 6846-50-0).
Manufacturer Eastman Chemical Co.
Effective Date Jun 7, 2002
Intended Use The FCS will be used as a plasticizer in vinyl chloride polymers for use in repeated-use food-contact applications and in vinyl chloride polymer-based gloves used to process food.
Limitations/Specifications The FCS will be used at a level not to exceed 10 percent by weight of the finished plasticized vinyl chloride polymer formulation and will be used at temperatures not to exceed 40°C.
National Environmental
Environmental Assessment (in PDF, 3.92 MB)
Policy Act
FDA Decision Finding of No Significant Impact (FONSI)
According to Section 409(h)(1)(C) of the Federal Food, Drug, and Cosmetic Act, food contact substance notifications (FCNs) are effective only for the listed manufacturer and its
Notification
customers. Other manufacturers must submit their own FCN for the same food contact substance and intended use.
7.2 FDA Indirect Additives used in Food Contact Substances

Indirect Additives 2,2,4-TRIMETHYL-1,3-PENTANEDIOL DIISOBUTYRATE
175.105
Title 21 of the U.S. Code of
Federal Regulations (21 177.1200
CFR)
178.3740

8 Pharmacology and Biochemistry
8.1 Absorption, Distribution and Excretion
Three rats received single oral doses of radiolabeled TXIB (236, 250, or 283 mg/kg bw) and urine, feces and (14)CO2 were collected daily. The percentages of the total oral doses of 236, 250,
and 283 mg/kg bw accounted for were 98.9 percent (after 10 days), 99.2 percent (after 10 days), and 95.3 percent (after seven days), respectively. Two-thirds of the total dose was excreted in
48hours, 90 percent in five days, and nearly 100 percent in 10 days. The major route (50-67% of the total dose) of elimination was urine. Fecal excretion accounted for 14-31 percent of the
dose with the majority excreted within the first 48 hours; elimination was essentially complete in seven days. Radiolabeled CO2 was not detected. In rats administered 475 mg/kg unlabeled
TXIB, fecal acetone extracts taken after 24 hours indicated 8-36 percent of the dose remained as TXIB, 18-27 percent was the monoester, and there were trace amounts of TMPD. In urine,
concentrations were not quantified, but TXIB, TMPD, the monoester of TMPD, and conjugates of TMPD and 2,2,4-trimethyl-3-hydroxyvaleric acid were detected.Oral doses of TMPD (196 and
208 mg/kg bw) were also eliminated rapidly and almost entirely in the urine of rats.
U.S. Consumer Product Safety Commission; CPSC Staff Toxicity Review of Two Phthalates and One Phthalate Alternative for Consideration by the Chronic Hazard Advisory Panel p. 34 (2011). Available from, as of Novemeber
5, 2012: https://www.cpsc.gov/
Hazardous Substances Data Bank (HSDB)
Male Holtzman albino rats receiving single oral doses of radiolabeled TXIB (236-895 mg/kg bw) were sacrificed one-by-one 8, 15, and 22 days later. Liver, kidney, perirenal and omental fat,
brain, lung, and carcass tissue were analyzed for radioactivity after sacrifice. After eight days of exposure, the carcass and organs combined accounted for 2.9 percent of the original dose, and
at days 15 and 22, essentially no radioactivity remained (<1%).
The majority of an oral dose was absorbed quickly in Holtzman albino rats. An acetone extract of the feces 24 hours after a single oral dose of 475 mg/kg bw TXIB indicated that one-half to
two-thirds of TXIB indeed had been absorbed by the animal. The percent of total oral doses of 236, 250, and 283 mg/kg bw (14)C-TXIB accounted for in urine and feces of rats was 98.9, 99.2,
and 95.3 percent, respectively, after 7-10 days.
8.2 Metabolism/Metabolites
After an oral dose of radiolabeled TXIB, the first metabolic step was hydrolysis to the monoisobutyrate of the parent glycol 2,2,4-trimethyl-1,2-pentanediol (TMPD), presumably in the
gastrointestinal tract since a large proportion of the total dose detected in feces was this compound... A second hydrolysis takes place, transforming some of the dose into TMPD. Major urinary
metabolites of TXIB detected three days after an oral dose of 255 mg/kg bw were free 2,2,4-trimethyl-3-hydroxyvaleric acid (11.6% of dose), as well as its glucuronide (3.1%) and its sulfate
form (4.3%), and also TMPD in its glucuronide (6.5%), sulfate (1.8%), and free form (0.5%). Forty-eight hours following an oral dose of TMPD (196 or 208 mg/kg bw), the major urinary
metabolite in rats was the O-glucuronide of TMPD (72-73% of the dose); other compounds found in the urine were the sulfate (6.4-6.5%) and free (1-1.7%) forms of TMPD, and free 2,2,4-
trimethyl-3-hydroxyvaleric acid (3%) and its glucuronide (4.3-4.4%).
8.3 Human Metabolite Information
8.3.1 Cellular Locations
Membrana
Base de datos de metabolomas humanos (HMDB)

9 Uso y fabricación
9.1 Usos
EPA CPDat Categorías de productos químicos y productos
Página 4 de 16 artículos Ver más
ORDENAR POR Categoría
Categoría Descripción de la categoría Tipo de categorización
resina Uso funcional reportado
Anterior 1 2 3 4
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volumen 5, número de artículo: 180125 (2018), DOI:10.1038/sdata.2018.125
Base de datos de productos químicos y productos de la EPA (CPDat)
Se utiliza como agente de control de viscosidad en diversas operaciones de plastisol, rotomoldeo y rotofundido. ... también se utiliza en la producción de pisos de vinilo de lámina laminada
donde un alto porcentaje de plastificante fugitivo parpadea durante la fusión de la resina de PVC para impartir una superficie de piso más dura.
Billig E; Enciclopedia Kirk-Othmer de Tecnología Química. (1999-2012). Nueva York, NY: John Wiley & Sons; Butryaldehídos. Fecha de publicación en línea: 19 de septiembre de 2003
Plastificante primario económico y de bajo color para su uso en revestimientos de superficies, pisos de vinilo, molduras y otros productos de vinilo.
Parsons TE; Enciclopedia Kirk-Othmer de Tecnología Química. (1999-2012). Nueva York, NY: John Wiley & Sons; Glicoles, Otros glicoles. Fecha de publicación en línea: 4 de diciembre de 2000
Un uso menor... es como una ayuda coalescente en pinturas de látex.

TXIB se usa comúnmente en elastómeros de poliuretano para reducir la viscosidad. ... TXIB se puede encontrar en ropa, burletes, muebles, papel tapiz, cuidado de uñas, plastisoles, pisos de
láminas de vinilo, juguetes / artículos deportivos, conos de tráfico, compuestos de vinilo, guantes de vinilo y como diluyente para formulaciones de peróxido de metil etil cetona. ... /It/
también se utiliza en tintas, recubrimientos, elastómeros de uretano y pinturas a base de agua.
Comisión de Seguridad de Productos de Consumo de los Estados Unidos; Revisión de la toxicidad del personal de la CPSC de dos ftalatos y una alternativa de ftalato para su consideración por el Panel Asesor de Peligros
Crónicos p.33 (2011) https://www.cpsc.gov/
9.1.1 Clasificación de uso
Cosméticos -> Plastificante

| S13 | EUCOSMETICS Inventario combinado de ingredientes empleados en productos cosméticos (2000) e inventario revisado (2006) | DOI:10.5281/zenodo.2624118
Intercambio de listas de sospechosos NORMAN
9.1.2 Usos de la industria
Rellenos
Intermedios
Plastificantes
Reguladores de procesos
Auxiliares tecnológicos, no enumerados de otro modo
Disolventes (que pasan a formar parte de la formulación o mezcla del producto)
Agentes activos de superficie
https://www.epa.gov/chemical-data-reporting
9.1.3 Usos del consumidor
Adhesivos y selladores
Revestimientos de suelos
Productos para lavar la ropa y lavar platos
Minería
Pinturas y revestimientos
Productos de plástico y caucho no cubiertos en otro lugar
9.1.4 Productos para el hogar
Productos domésticos y comerciales/institucionales
Se proporciona información sobre 8 productos de consumo que contienen 2,2,4-Trimetilpentanediol-1,3-diisobutirato en las siguientes categorías:
• Productos para automóviles
• Hobby/Artesanía
• Mantenimiento del hogar

• Dentro de la casa
• Cuidado personal
Consumer Product Information Database (CPID)
9.2 U.S. Production

Aggregated Product Volume (EPA CDR 2016)
50,000,000 - 100,000,000 lb
EPA Chemicals under the TSCA
Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in
or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
EPA/Office of Pollution Prevention and Toxics; High Production Volume (HPV) Challenge Program. Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester (6846-50-0). Available from, as of
November 12, 2012: https://www.epa.gov/hpv/pubs/general/opptsrch.htm
Production volumes for non-confidential chemicals reported under the Inventory Update Rule.
Year Production Range (pounds)
1986 >10 million - 50 million
US EPA; Non-confidential Production Volume Information Submitted by Companies for Chemicals Under the 1986-2002 Inventory Update Rule (IUR). Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-
propanediyl ester (6846-50-0). Available from, as of November 12, 2012: https://www.epa.gov/oppt/iur/tools/data/2002-vol.html
Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Propanoic acid, 2-methyl-, 1,1'-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl]
ester. Aggregated National Production Volume: 50 to < 100 million pounds.[US EPA; Non-Confidential 2006 Inventory Update Reporting. National Chemical Information. Propanoic acid, 2-
methyl-, 1,1'-
2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester. Available from, as of November 12, 2012: https://cfpub.epa.gov/iursearch/index.cfm?s=chem&err=t
9.3 General Manufacturing Information

Industry Processing Sectors
All other basic organic chemical manufacturing

Miscellaneous manufacturing
Paint and coating manufacturing
Plastic material and resin manufacturing
Plastics product manufacturing
Rubber product manufacturing
Services
Wholesale and retail trade
EPA TSCA Commercial Activity Status
Propanoic acid, 2-methyl-, 1,1'-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester: ACTIVE

https://www.epa.gov/tsca-inventory

10 Identification
10.1 Analytic Laboratory Methods
Method: PV2002; Procedure: gas chromatography using a flame ionization detector; Analyte: 2,2,4-trimethyl-1,3-pentanediol diisobutyrate; Matrix: air; Detection Limit: 11.3 ppb.
U.S. Department of Labor/Occupational Safety and Health Administration's Index of Sampling and Analytical Methods. 2,2,4-Trimethyl-1,3-pentanediol Diisobutyrate (6846-50-0). Available from, as of November 14, 2012:
https://www.osha.gov/dts/sltc/methods/toc.html

11 Safety and Hazards
11.1 Hazards Identification
11.1.1 GHS Classification
Showing 1 of 2 View More
Pictogram(s)
Irritant Health Hazard
Signal Warning
H319 (14.32%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H361 (67.19%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
GHS Hazard Statements
H373 (14.32%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
H412 (78.91%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement P203, P260, P264+P265, P273, P280, P305+P351+P338, P318, P319, P337+P317, P405, and P501
Codes
(The corresponding statement to each P-code can be found at the GHS Classification page.)
Aggregated GHS information provided by 1276 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Reported as not meeting GHS hazard criteria by 892 of 1276 companies. For more detailed information, please visit ECHA C&L website.
ECHA C&L Notifications
Summary Of the 5 notification(s) provided by 384 of 1276 companies with hazard statement code(s).
Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from
companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.
11.1.2 Hazard Classes and Categories
Eye Irrit. 2 (14.32%)
Repr. 2 (67.19%)
STOT RE 2 (14.32%)
Aquatic Chronic 3 (78.91%)
Hazardous to the aquatic environment (Acute) - Category 2

Hazardous to the aquatic environment (Long-term) - Category 3
NITE-CMC
11.1.3 NFPA Hazard Classification
Showing 1 of 2 View More
1
1 0
NFPA 704 Diamond
1-1-0
NFPA Health Rating 1 - Materials that, under emergency conditions, can cause significant irritation.
1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion
NFPA Fire Rating
can occur.
NFPA Instability Rating 0 - Materials that in themselves are normally stable, even under fire conditions.
11.1.4 Skin, Eye, and Respiratory Irritations
Eye irritation... rabbit... not irritating.

European Chemicals Bureau; IUCLID Dataset (CAS No. 6846-50-0) Available from, as of November 27, 2012: https://esis.jrc.ec.europa.eu/doc/IUCLID/data_sheets/6846500.pdf
TXIB was slightly irritating to the skin of guinea pigs when the skin was exposed uncovered, and more irritating when covered. ... There was no evidence that TXIB was absorbed into the skin,
but small skin flakes, desquamation, and little hair were visible after one week. After two weeks, desquamation and sparse hair persisted.
11.2 Safety and Hazard Properties
11.2.1 Flammable Limits
Lower flammable limit: 0.5% by volume at 342 °F (172 °C)

National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-113

11.2.2 Lower Explosive Limit (LEL)
0.5% at 342 °F
Occupational Safety and Health Administration (OSHA)
11.3 Accidental Release Measures
11.3.1 Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle
any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality;
potential migration in soil or water; effects on animal and plant life; and conformance with environmental and public health regulations.
11.3.2 Preventive Measures
SRP: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits or detrimental effects of wearing contact lenses depend not only upon the substance,
but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there
may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not
be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
11.4 Other Safety Information
11.4.1 Special Reports
U.S. Consumer Product Safety Commission; CPSC Staff Toxicity Review of Two Phthalates and One Phthalate Alternative for Consideration by the Chronic Hazard Advisory Panel (2011). U.S.
Consumer Product Safety Commission's (CPSC's) Health Sciences staff assessment of the potential toxicity associated with two of the less commonly used phthalate ester compounds (1,2-
benzenedicarboxylic acid, di-2-propenyl ester and bis(2-methoxyethyl) phthalate) and one phthalate alternative (2,2,4-trimethyl-1,3-pentanediol diisobutyrate), for consideration by the
phthalate Chronic Hazard Advisory Panel.[Available from, as of Novemeber 5, 2012 http://www.cpsc.gov/]

12 Toxicity
12.1 Toxicological Information
12.1.1 Interactions
To investigate the effect of volatile organic compounds (VOCs) exposure on the development of allergic airway inflammation Balb/c mice were exposed to VOCs emitted by new
polyvinylchloride (PVC) flooring, sensitized with ovalbumin (OVA) and characterized in acute and chronic murine asthma models... VOCs with the highest concentrations emitted by new PVC
flooring were N-methyl-2-pyrrolidone (NMP) and 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (TXIB)... Treatment of PVC flooring-exposed mice with N-acetylcysteine prevented the VOC-
induced increase of airway inflammation.
PMID:22802943
Full text: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3389035
Bonisch U PLoS One 7 (7): e39817 (2012)
12.1.2 Antidote and Emergency Treatment
/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-
valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean
patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain
medical attention. /Phenols and related compounds/
Currance, P.L. Clements, B., Bronstein, A.C. (Eds).; Emergency Care For Hazardous Materials Exposure. 3Rd edition, Elsevier Mosby, St. Louis, MO 2005, p. 277
/SRP:/ Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if
necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures
and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Administer activated charcoal ... .
Do not use emetics. Cover skin burns with dry, sterile dressings after decontamination ... . Maintain body temperature. /Phenols and related compounds/
/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory
distress. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Monitor cardiac rhythm and treat arrhythmias
if necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with
signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Administer 1% solution
methylene blue if patient is symptomatic with severe hypoxia, cyanosis, and cardiac compromise not responding to oxygen. ... Treat seizures with diazepam or lorazepam. ... Use proparacaine
hydrochloride to assist eye irrigation ... . /Phenols and related compounds/
12.1.3 Human Toxicity Excerpts
/HUMAN EXPOSURE STUDIES/ Two hundred and three human volunteers were tested for evidence of sensitization to several plasticizers following 3 weeks of dermal application three times a
week. Tris(2-ethylhexyl)mellitate (TOTM; 1%, v/v), 2,2,4-trimethyl-1,3-pentanediol-diisobutyrate (TXIB; 1%, v/v), di(2-ethylhexyl)terephthalate (DEHT; 0.5%, v/v) and diethylphthalate (DEP; 2%,
v/v) were applied to the skin of volunteers under semi-occlusive patch for 3 consecutive weeks and the reactions to a challenge application noted following a 2-week rest period. Slight
erythema was observed in four individuals exposed to TOTM, two of which resolved within 96 hr and one that occurred only after 96 hr. Slight erythema was noted in three subjects exposed to
TXIB, one of which resolved by 96 hr and one that occurred only after 96 hr. Two subjects had slight erythema to DEHT, one that resolved by 96 hr and one that occurred only after 96 hr. One
reaction occurred with DEP at 96 hr after challenge. Of the positive responses, one subject reacted to all test substances. No subject had a response grade of 1.0 or greater. Because of the low
response, the overall conclusion is that none of the plasticizers demonstrated evidence of sensitization or irritation.
PMID:12615132
David RM et al; Food Chem Toxicol 41 (4): 589-93 (2003)
/HUMAN EXPOSURE STUDIES/ An experiment explored ability of subjects to detect vapors of the plasticizer TXIB (2,2,4-trimethyl-1,3-pentanediol diisobutyrate) and ethanol via olfaction and
via ocular and nasal chemesthesis, i.e. chemically stimulated feel. Testing, tailored to the sensitivity of each subject, produced psychometric functions for individuals. Olfactory detection of TXIB
began at concentrations below 1 ppb (v/v), with 50% correct detection at 1.2 ppb. (Comparable detection for ethanol occurred almost two orders of magnitude higher.) Chemesthetic detection
of TXIB began at about 500 ppb, with 50% correct detection at 2.1 ppm for the eye and 4.6 ppm for the nose, both close to saturated vapor concentration. (Comparable detection for ethanol
occurred essentially three orders of magnitude higher.) Suggestions that TXIB plays a role in generation of irritative symptoms at concentrations in the range of parts-per-billion need to reckon
with a conservatively estimated 200-fold gap between the levels putatively 'responsible' for the symptoms and those even minimally detectable via chemesthesis. Neither the variable of
exposure duration nor that of mixing offers a likely explanation. Inclusion of ethanol in the study allowed comparisons pertinent to issues of variability in human chemoreception. An
interpretation of the psychometric functions for individuals across materials and perceptual continua led to the conclusion that use of concentration as the metric of detection in olfaction
inflates individual differences. This study indicated that the plasticizer TXIB could contribute odor at concentrations in the range of parts-per-billion, but could hardly contribute sensory
irritation per se, as alleged in reports of some field studies where TXIB has existed amongst many other organic compounds.
PMID:16268834
Cain WS et al; Indoor Air 15 (6): 445-57 (2005)
12.1.4 Non-Human Toxicity Excerpts
/LABORATORY ANIMALS: Acute Exposure/ TXIB was slightly irritating to the skin of guinea pigs when the skin was exposed uncovered, and more irritating when covered. ... There was no
evidence that TXIB was absorbed into the skin, but small skin flakes, desquamation, and little hair were visible after one week. After two weeks, desquamation and sparse hair persisted.
/LABORATORY ANIMALS: Subchronic or Prechronic Exposure/ Male and female SD rats were orally administered (gavage) at doses of 0, 30, 150 and 750 mg/kg/day. In male rats, the
administration period was two weeks prior to mating, 2 weeks of mating and 2 weeks after the completion of the mating period. In females, in addition to a maximum of four weeks premating
and mating period, they were administered throughout the pregnant period until day 3 of post delivery. The results in clinical observations did not reveal any effects attributable to the
administration of test substance, and there was no mortality in any group. Depressions of body weight gain were observed in male rats receiving 750 mg/kg/day, and food consumption of
female rats receiving 750 mg/kg/day was greater than those of control. Hematology results show that there were no essential effects of test substance. In blood clinical examination, increases
in creatinine and total bilirubin were observed in rats receiving 150 and 750 mg/kg/day, and increases in total protein were observed in male rats receiving 750 mg/kg/day, suggesting that
those changes were due to the effect on kidneys and liver. In organ weight analysis, increases in liver weight were observed in male rats receiving 150 and 750 mg/kg/day, moreover increases
in kidneys weights were observed in male rats receiving 750 mg/kg/day. Gross findings indicate an increase in incidence of brown colored livers in male rats receiving 750 mg/kg/day.
Histopathological findings indicate increases in the grade of basophilic changes of the renal tubular epithelium and degeneration of hyaline droplet in male rats receiving 150 mg/kg/day or
more. Moreover, necrosis and fibrosis of the proximal tubule, dilatation of the distal tubule, decreased fatty changes and swelling of the liver cells were observed in male rats receiving 750
mg/kg/day. The NOAEL for repeated dose toxicity in rats is considered to be 30 mg/kg/day.
Organization for Economic Cooperation and Development; Screening Information Data Set for 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, 6846-50-0 p.11 (1995). Available from, as of November 20, 2012:
https://www.chem.unep.ch/irptc/sids/OECDSIDS/sidspub.html
/LABORATORY ANIMALS: Developmental or Reproductive Toxicity/ Male and female SD rats were orally administered (gavage) at doses of 0, 30, 150 and 750 mg/kg/day. In male rats, the
administration period was two weeks prior to mating, 2 weeks of mating and 2 weeks after the completion of the mating period. In females, in addition to a maximum of four weeks premating
and mating period, they were administered throughout the pregnant period until day 3 of post delivery. ... The results observed in mating, fertility and the estrous cycle did not reveal any
effects attributable to the administration of the test substance. Observation at delivery, all gestation animals delivered pups, normally and there was not a treatment-related effect throughout
the lactation period. The external examination of pups revealed no effects attributable to the administration of the test substance. The body weights of pups showed favorable growths until
day 4 of lactation. The necropsy of stillborn, dead pups until day 4 of lactation and newborns at day 4 of lactation did not reveal any effects attributable to the administration of the test
substance. The NOAEL values for both parental and F1 offspring in reproductive toxicity are considered to be 750 mg/kg/day.
/GENOTOXICITY/ A chromosomal aberration test ... was conducted using cultured Chinese Hamster lung (CHL/IU) cells. Neither structural chromosomal aberrations nor polyproidy were
recognized up to a maximum concentration of 0.04 mg/ml under conditions of both continuous treatment and short-term treatment with or without an exogeneous metabolic activation
system.
For more Non-Human Toxicity Excerpts (Complete) data for 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (6 total), please visit the HSDB record page.
12.1.5 Non-Human Toxicity Values
LC50 Rat inhalation >5.3 mg/L 6hr

LD50 Mouse ip 6400 mg/kg bw

LD50 Rat ip 3200 mg/kg bw

LD50 Mouse oral >6400 mg/kg bw

LD50 Rat oral >3200 mg/kg bw

12.1.6 Ecotoxicity Values
EC50; Species: Selenastrum capricornutum (algae); Concentration: 8 mg/L for 72 hr; Effect: biomass /Conditions of bioassay not specified in source examined/ /from table/
Organization for Economic Cooperation and Development; Screening Information Data Set for 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate CAS#6846-50-0 p.13 (February 1995). Available from the Database Query page,
as of November 28, 2012: https://www.chem.unep.ch/irptc/sids/OECDSIDS/sidspub.html
LC50; Species: Daphnia magna (Water flea); Conditions: static; Concentration: 300 mg/L for 24 hr /from table/
LC50; Species: Daphnia magna (Water flea); Conditions: static; Concentration: 12 mg/L for 21 days /from table/
EC50; Species: Daphnia magna (Water flea); Conditions: static; Concentration: 5.6 mg/L for 21 days; Effect: reproduction /from table/
For more Ecotoxicity Values (Complete) data for 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (6 total), please visit the HSDB record page.
12.2 Ecological Information
12.2.1 Environmental Fate/Exposure Summary
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate's production and use as a plasticizer in rolled sheet vinyl flooring and coalescing aid in latex paints in may result in its release to the environment
through various waste streams. If released to air, an estimated vapor pressure of 8.5X10-3 mm Hg at 25 °C indicates 2,2,4-trimethyl-1,3-pentanediol diisobutyrate will exist solely as a vapor in
the atmosphere. Vapor-phase 2,2,4-trimethyl-1,3-pentanediol diisobutyrate will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for
this reaction in air is estimated to be one day. 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate does not contain chromophores that absorb at wavelengths >290 nm and, therefore, is not
expected to be susceptible to direct photolysis by sunlight. If released to soil, 2,2,4-trimethyl-1,3-pentanediol diisobutyrate is expected to have low mobility based upon an estimated Koc of
490. Volatilization from moist soil surfaces is expected to be an important fate process based upon an estimated Henry's Law constant of 1.1X10-5 atm-cu m/mole. Biodegradation data in soil
or water were not available. If released into water, 2,2,4-trimethyl-1,3-pentanediol diisobutyrate is expected to adsorb to suspended solids and sediment based upon the estimated Koc.
Volatilization from water surfaces is expected to be an important fate process based upon this compound's estimated Henry's Law constant. Estimated volatilization half-lives for a model river
and model lake are 4 and 49 days, respectively. An estimated BCF of 800 suggests the potential for bioconcentration in aquatic organisms is high, provided the compound is not metabolized
by the organism. Hydrolysis is expected to be an important environmental fate process since this compound contains functional groups that hydrolyze under environmental conditions (pH 5 to
9). Occupational exposure to 2,2,4-trimethyl-1,3-pentanediol diisobutyrate may occur through inhalation and dermal contact with this compound at workplaces where 2,2,4-trimethyl-1,3-
pentanediol diisobutyrate is produced or used. Monitoring data indicate that the general population may be exposed to 2,2,4-trimethyl-1,3-pentanediol diisobutyrate via inhalation of ambient
indoor air and to a lesser extent, dermal contact with contaminated water. (SRC)
12.2.2 Artificial Pollution Sources
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate's production and use as a plasticizer in vinyl flooring(1-3) and coalescing aid in latex paints(3) may result in its release to the environment through
various waste streams(SRC).
(1) Cragg ST; Patty's Toxicology. (1999-2012). New York, NY: John Wiley & Sons, Inc. Glycol Ethers: Ethers of Propylene, Butylene, Glycol, and Other Glycol Derivatives. On-line posting date: 17 Aug 2012 (2) Billig E; Kirk-
Othmer Encyclopedia of Chemical Technology. (1999-2012). New York, NY: John Wiley & Sons; Butryaldehydes. Online Posting Date: 19 Sept 2003 (3) Parsons TE; Kirk-Othmer Encyclopedia of Chemical Technology. (1999-
2012). New York, NY: John Wiley & Sons; Glycols, Other Glycols. Online Posting Date: 4 Dec 2000
12.2.3 Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 490(SRC), determined from a structure estimation method(2), indicates that 2,2,4-trimethyl-1,3-pentanediol
diisobutyrate is expected to have low mobility in soil(SRC). Volatilization of 2,2,4-trimethyl-1,3-pentanediol diisobutyrate from moist soil surfaces is expected to be an important fate
process(SRC) given an estimated Henry's Law constant of 1.1X10-5 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate is not
expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 8.5X10-3 mm Hg at 25 °C(SRC), determined from a fragment constant method(4). Biodegradation
data in soil were not available(SRC, 2012).
(1) Swann RL et al; Res Rev 85: 17-28 (1983) (2) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (3) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (4) US EPA; Estimation Program Interface
(EPI) Suite. Ver. 4.1. Jan, 2010. Available from, as of Oct 26, 2012: https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 490(SRC), determined from a structure estimation method(2), indicates that 2,2,4-trimethyl-1,3-pentanediol
diisobutyrate is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.1X10-5 atm-cu
m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model
lake are 4 and 49 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 800(SRC), from an estimated log Kow of 4.91(6) and a regression-derived equation(7),
suggests the potential for bioconcentration in aquatic organisms is high, provided the compound is not metabolized by the organism(SRC). Biodegradation data in water were not
available(SRC, 2012).
(1) Swann RL et al; Res Rev 85: 17-28 (1983) (2) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1
to 15-29 (1990) (4) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (5) Franke C et al; Chemosphere 29: 1501-14 (1994) (6) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995) (7) US EPA; Estimation
Program Interface (EPI) Suite. Ver. 4.1. Jan, 2010. Available from, as of Oct 26, 2012: https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2,2,4-trimethyl-1,3-pentanediol diisobutyrate, which has an
estimated vapor pressure of 8.5X10-3 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase
2,2,4-trimethyl-1,3-pentanediol diisobutyrate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated
to be one day(SRC), calculated from its rate constant of 1.1X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 2,2,4-Trimethyl-1,3-pentanediol
diisobutyrate does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).
(1) Bidleman TF; Environ Sci Technol 22: 361-367 (1988) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 26, 2012:
https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Meylan WM, Howard PH; Chemosphere 26: 2293-99 (1993) (4) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer
Chem Soc pp. 8-12 (1990)
12.2.4 Environmental Biodegradation
Biodegradation data for 2,2,4-trimethyl-1,3-pentanediol in soil or water were not available. (SRC, 2012)
12.2.5 Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of 2,2,4-trimethyl-1,3-pentanediol diisobutyrate with photochemically-produced hydroxyl radicals has been estimated as 1.1X10-11 cu
cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about one day at an atmospheric concentration of 5X10+5 hydroxyl
radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 1.5X10-2 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives
of 15 and 1.5 years at pH values of 7 and 8, respectively(2). 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate is expected to undergo hydrolysis in the environment due to the presence of
functional groups that hydrolyze under environmental conditions(3). 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate does not contain chromophores that absorb at wavelengths >290 nm(3) and,
therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).
(1) Meylan WM, Howard PH; Chemosphere 26: 2293-99 (1993) (2) Mill T et al; Environmental Fate and Exposure Studies Development of a PC-SAR for Hydrolysis: Esters, Alkyl Halides and Epoxides. EPA Contract No. 68-02-
4254. Menlo Park, CA: SRI International (1987) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 7-4, 7-5, 8-12 (1990)
12.2.6 Environmental Bioconcentration
An estimated BCF of 800 was calculated in fish for 2,2,4-trimethyl-1,3-pentanediol diisobutyrate(SRC), using an estimated log Kow of 4.91(1) and a regression-derived equation(2). According to
a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is high(SRC), provided the compound is not metabolized by the organism(SRC).
(1) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2010. Available from, as of Oct 26, 2012:
https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Franke C et al; Chemosphere 29: 1501-14 (1994)
12.2.7 Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,2,4-trimethyl-1,3-pentanediol diisobutyrate can be estimated to be 490(SRC). According to a
classification scheme(2), this estimated Koc value suggests that 2,2,4-trimethyl-1,3-pentanediol diisobutyrate is expected to have low mobility in soil. 2,2,4-Trimethyl-1,3-pentanediol
diisobutyrate concentrations were 500 and 120 ng/L in influent and effluent, respectively, using a soil column test and secondary treated City of Phoenix, AZ wastewater; the decrease in
effluent was attributed mainly to adsorption(3).
(1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bouwer EJ et al; Water Res 15: 151-9 (1981)
12.2.8 Volatilization from Water/Soil
The Henry's Law constant for 2,2,4-trimethyl-1,3-pentanediol diisobutyrate is estimated as 1.1X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law
constant indicates that 2,2,4-trimethyl-1,3-pentanediol diisobutyrate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model
river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5
m/sec)(2) is estimated as 49 days(SRC). 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2,2,4-
Trimethyl-1,3-pentanediol diisobutyrate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 8.5X10-3 mm Hg(SRC), determined from a fragment
constant method(3).
(1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA;
Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2010. Available from, as of Oct 26, 2012: https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
12.2.9 Environmental Water Concentrations
SURFACE WATER: 2,2,4-Trimethyl-1.3-pentanediol diisobutyrate was present at 1-6 ppb in samples from the Delaware River collected in March 1977 between Marcus Hook, PA at river mile 78
(1-6 ppb) and Trenton, NJ at river mile 132. It was not detected in samples collected in August 1976(1).
(1) Sheldon LS, Hites RA; Environ Sci Technol 12: 1188-94 (1978)
12.2.10 Atmospheric Concentrations
INDOOR: Building materials are a source of 2,2,4-trimethyl-1,3-pentanediol diisobutyrate. The compound was detected in indoor air at a concentration of 100-1000 ug/cu m; the source was
vinyl flooring(1). An analysis of volatile organic compound concentrations and emission rates in four new manufactured and seven site-built houses was conducted in the eastern and
southeastern US in hot-humid and mixed-humid climates. The manufactured houses were completed in July 1997, installed within 3 weeks, and sampled on Sept 16, 1997. The site-built houses
were small, detached single-family dwellings designed as entry-level housing. 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate concentrations ranged from 0.3-19.ppb, mean of 0.8 ppb and 0.1-
7.2 ppb, mean of 1.8 ppb were reported for manufactured and site-built homes, respectively(2).
(1) Crump DR; Issues Environ Sci Technol 4: 109-24 (1995) (2) Hodgson AT et al; Indoor Air 10: 178-92 (2000)
INDOOR: Mean 2,2,4-trimethyl-1,3-pentanediol concentrations reported in December,1990 in 62 dwellings located Uppsala, Sweden in 1990 recently with and without different types of
painting(1).
Table: Concentrations (ug/cu m)
Area treatment Bedroom Livingroom
Wall/ceiling painted yes; no 38; 12 36; 10
Wood painted yes; no 51; 13 53; 10
Kitchen painted yes; no 70; 11 65; 10
Bedroom painted yes; no 68; 15 71; 12
Bathroom painted yes; no 73; 13 68; 12
(1) Wieslander G et al; Int Arch Occup Environ Health 69: 2115-124 (1997). Available from, as of Nov 7, 2012: https://www.springerlink.com/content/6y4q8y2yv4akrqc9/
12.2.11 Probable Routes of Human Exposure
According to the 2006 TSCA Inventory Update Reporting data, the number of persons reasonably likely to be exposed in the industrial manufacturing, processing, and use of 2,2,4-trimethyl-
1,3-pentanediol diisobutyrate is 100 to 999; the data may be greatly underestimated(1).
(1) US EPA; Inventory Update Reporting (IUR). Non-confidential 2006 IUR Records by Chemical, including Manufacturing, Processing and Use Information. Washington, DC: U.S. Environmental Protection Agency. Available
from, as of Oct 26, 2012: https://cfpub.epa.gov/iursearch/index.cfm
NIOSH (NOES Survey 1981-1983) has statistically estimated that 81,149 workers (14,110 of these were female) were potentially exposed to 2,2,4-trimethyl-1,3-pentanediol diisobutyrate in the
US(1). Occupational exposure to 2,2,4-trimethyl-1,3-pentanediol diisobutyrate may occur through inhalation and dermal contact with this compound at workplaces where 2,2,4-trimethyl-1,3-
pentanediol diisobutyrate is produced or used. Monitoring data indicate that the general population may be exposed to 2,2,4-trimethyl-1,3-pentanediol diisobutyrate via inhalation of ambient
indoor air and to a lesser extent dermal contact with contaminated water(SRC).
(1) NIOSH; NOES. National Occupational Exposure Survey conducted from 1981-1983. Estimated numbers of employees potentially exposed to specific agents by 2-digit standard industrial classification (SIC). Available from,
as of Oct 26, 2012: https://www.cdc.gov/noes/

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate was present at mean concentrations of 0.4, 7.7, and 11.4 ug/cu m in 50 telecommunications offices (sparsely populated), 9 data centers (variably
occupied), and 11 administrative offices (densely occupied), respectively, located throughout the US. Sampling was conducted from March 18 through April 29, 1991 . Typically, the
telecommunication and administrative offices were better ventilated. The immediate outdoor air concentration mean was 0.03 ppb(1).
(1) Shields HC et al; Indoor Air 6: 2-17 (1996)

13 Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease PubMed: 23454028
PubMed: 17668437, 15607313, 14569192, 10379660, 17403619, 22284503, 20300169, 22061338, 19783829,
Perillyl alcohol administration for cancer treatment
19010317
Human Metabolome Database (HMDB)

14 Literature
14.1 NLM Curated PubMed Citations
PubChem
14.2 Springer Nature References
Springer Nature
14.3 Depositor Provided PubMed Citations
PubChem
14.4 Chemical Co-Occurrences in Literature

PubChem
14.5 Chemical-Gene Co-Occurrences in Literature
PubChem
14.6 Chemical-Disease Co-Occurrences in Literature
PubChem
15 Patents
15.1 Depositor-Supplied Patent Identifiers
PubChem
Link to all deposited patent identifiers
PubChem
15.2 WIPO PATENTSCOPE

Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OMVSWZDEEGIJJI-UHFFFAOYSA-N
PATENTSCOPE (WIPO)
16 Biomolecular Interactions and Pathways
16.1 Chemical-Gene Interactions
16.1.1 CTD Chemical-Gene Interactions
Comparative Toxicogenomics Database (CTD)

17 Biological Test Results
17.1 BioAssay Results
PubChem
18 Classification
18.1 Ontologies
18.1.1 MeSH Tree
Medical Subject Headings (MeSH)
18.1.2 ChEBI Ontology
ChEBI
18.1.3 ChemIDplus
ChemIDplus
18.1.4 UN GHS Classification

UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS)
18.1.5 EPA CPDat Classification
EPA Chemical and Products Database (CPDat)
18.1.6 NORMAN Suspect List Exchange Classification
NORMAN Suspect List Exchange
18.1.7 EPA DSSTox Classification
EPA DSSTox
18.1.8 Consumer Product Information Database Classification

Consumer Product Information Database (CPID)
19 Information Sources
FILTER BY SOURCE ALL SOURCES
1. CAS Common Chemistry

LICENSE
The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
https://creativecommons.org/licenses/by-nc/4.0/
https://commonchemistry.cas.org/detail?cas_rn=6846-50-0
2. ChemIDplus
LICENSE
https://www.nlm.nih.gov/copyright.html
https://chem.nlm.nih.gov/chemidplus/sid/0006846500
ChemIDplus Chemical Information Classification

https://chem.nlm.nih.gov/chemidplus/
3. EPA Chemicals under the TSCA

LICENSE
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
Propanoic acid, 2-methyl-, 1,1'-[2,2-dimethyl-1-(1-methylethyl)-1 ,3-propanediyl] ester

https://www.epa.gov/chemicals-under-tsca
4. EPA DSSTox
LICENSE
https://comptox.epa.gov/dashboard/DTXSID1027635
CompTox Chemicals Dashboard Chemical Lists

https://comptox.epa.gov/dashboard/chemical-lists/
5. European Chemicals Agency (ECHA)

LICENSE
Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and
data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency,
http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions:
Links can only be made to webpages that provide a link to the Legal Notice page.
https://echa.europa.eu/web/guest/legal-notice
1-isopropyl-2,2-dimethyltrimethylene diisobutyrate
https://echa.europa.eu/substance-information/-/substanceinfo/100.027.213
1-isopropyl-2,2-dimethyltrimethylene diisobutyrate
https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/74775
6. Hazardous Substances Data Bank (HSDB)

https://pubchem.ncbi.nlm.nih.gov/source/hsdb/8097
7. Occupational Safety and Health Administration (OSHA)

LICENSE
Materials created by the federal government are generally part of the public domain and may be used, reproduced and distributed without permission. Therefore, content on this website which is in the public domain may be used without
the prior permission of the U.S. Department of Labor (DOL). Warning: Some content - including both images and text - may be the copyrighted property of others and used by the DOL under a license.
https://www.dol.gov/general/aboutdol/copyright
2,2,4-TRIMETHYL-1,3-PENTANEDIOL DIISOBUTYRATE
https://www.osha.gov/chemicaldata/821
8. ChEBI
2,2,4-Trimethyl-1,3-pentadienol diisobutyrate
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89871
ChEBI Ontology
http://www.ebi.ac.uk/chebi/userManualForward.do#ChEBI%20Ontology
9. Comparative Toxicogenomics Database (CTD)

LICENSE
It is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.
http://ctdbase.org/about/legal.jsp
https://ctdbase.org/detail.go?type=chem&acc=C001508
10. Consumer Product Information Database (CPID)

LICENSE
Copyright (c) 2021 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. No part of these materials, either text or image may be used for any purpose other than
for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior
written permission.
https://www.whatsinproducts.com/contents/view/1/6
2,2,4-Trimethylpentanediol-1,3-diisobutyrate
https://www.whatsinproducts.com/chemicals/view/1/2547/006846-50-0
Consumer Products Category Classification
https://www.whatsinproducts.com/
11. EPA Chemical and Products Database (CPDat)

LICENSE
https://comptox.epa.gov/dashboard/DTXSID1027635#exposure
EPA CPDat Classification

https://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
12. NITE-CMC
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate [TXIB] - FY2017
https://www.nite.go.jp/chem/english/ghs/17-mhlw-0028e.html
13. FDA Center for Food Safety and Applied Nutrition (CFSAN)
LICENSE
Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need
to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
https://www.fda.gov/about-fda/about-website/website-policies#linking
FCN Number 597

https://www.cfsanappsexternal.fda.gov/scripts/fdcc/index.cfm?set=FCN&id=597
FCN Number 224

https://www.cfsanappsexternal.fda.gov/scripts/fdcc/index.cfm?set=FCN&id=224
https://www.cfsanappsexternal.fda.gov/scripts/fdcc/index.cfm?set=IndirectAdditives&id=TRIMETHYLPENTANEDIOLDIISOBUTYRATE
14. Human Metabolome Database (HMDB)

LICENSE
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material
(HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
2,2,4-Trimethyl-1,3-pentadienol diisobutyrate
http://www.hmdb.ca/metabolites/HMDB0059777
15. NIST Mass Spectrometry Data Center

LICENSE
https://www.nist.gov/srd/public-law
http://www.nist.gov/srd/nist1a.cfm
16. SpectraBase
PROPANOIC ACID, 2-METHYL-, 2,2-DIMETHYL-1-(1-METHYLETHYL)-1,3-PROPANEDIYL ESTER
https://spectrabase.com/spectrum/J0PSCONTbmI
3-(Isobutyryloxy)-1-isopropyl-2,2-dimethylpropyl 2-methylpropanoate
https://spectrabase.com/spectrum/FET8IgQ58TY
2,2,4-Trimethyl-1,3-pentanediol diisobutyate
https://spectrabase.com/spectrum/B05MUWWDU5K
https://spectrabase.com/spectrum/IdSLyr5wD6e
https://spectrabase.com/spectrum/EeHhnIf3Ci5
https://spectrabase.com/spectrum/4LjnbchKraW
https://spectrabase.com/spectrum/Ip8OPG44OmD
https://spectrabase.com/spectrum/8FnekTBMTpX
https://spectrabase.com/spectrum/KEYuJquUWRV
17. NORMAN Suspect List Exchange

LICENSE
Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
https://creativecommons.org/licenses/by/4.0/
NORMAN Suspect List Exchange Classification

https://www.norman-network.com/nds/SLE/
18. Springer Nature

https://pubchem.ncbi.nlm.nih.gov/substance/341392748
19. Wikidata
LICENSE
CCZero
https://creativecommons.org/publicdomain/zero/1.0/
trimethyl pentanyl diisobutyrate

https://www.wikidata.org/wiki/Q27162056
20. PubChem
https://pubchem.ncbi.nlm.nih.gov
21. Medical Subject Headings (MeSH)

LICENSE
Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
https://www.nlm.nih.gov/copyright.html
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
https://www.ncbi.nlm.nih.gov/mesh/67001508
MeSH Tree
http://www.nlm.nih.gov/mesh/meshhome.html
22. UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS)

GHS Classification Tree
http://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
23. PATENTSCOPE (WIPO)

SID 403411001
https://pubchem.ncbi.nlm.nih.gov/substance/403411001

2,2,4-Trimetil-1,3-Pentanediol Diisobutirato - C16H30O4 - PubChem

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COMPOUND SUMMARY

Find Similar Structures

Laboratory Chemical Safety Summary (LCSS) Datasheet

Molecular Formula C16H30O4

Molecular Weight 286.41

2,2,4-Trimethyl-1,3-pentadienol diisobutyrate is a diester.

2.1 Computed Descriptors

2.1.1 IUPAC Name

2.1.3 InChI Key

2.1.4 Canonical SMILES

2.2 Molecular Formula

2.3 Other Identifiers

2.3.2 Deprecated CAS

53490-81-6, 1206955-85-2, 939776-40-6

2.3.3 European Community (EC) Number

European Chemicals Agency (ECHA)

2.3.4 DSSTox Substance ID

2.4.1 Términos de entrada de MeSH

Encabezados de temas médicos (MeSH)

6846-50-0 DSSTox_CID_7635 (R)-?-(p-metilfenil)alanina NCGC00164194-03

Nombre de la propiedad Valor de la propiedad Referencia

Peso molecular 286.41 Calculado por PubChem 2.1 (versión 2021.05.07)

XLogP3-AA 4.7 Calculado por XLogP3 3.0 (versión 2021.05.07)

Masa exacta 286.21440943 Calculado por PubChem 2.1 (versión 2021.05.07)

Masa monoisotópica 286.21440943 Calculado por PubChem 2.1 (versión 2021.05.07)

Recuento de átomos pesados 20 Calculado por PubChem

Cargo formal 0 Calculado por PubChem

Complejidad 329 Calculado por Cactvs 3.4.8.18 (versión PubChem 2021.05.07)

Recuento de átomos de isótopos 0 Calculado por PubChem

Recuento definido de estereocentros atom 0 Calculado por PubChem

Recuento indefinido de estereocentros de átomos 1 Calculado por PubChem

Recuento de estereocentros de enlace definidos 0 Calculado por PubChem

Recuento de estereocentros de enlace indefinidos 0 Calculado por PubChem

Recuento de unidades unidas covalentemente 1 Calculado por PubChem

El compuesto está canonicalizado Sí Calculado por PubChem (versión 2021.05.07)

3.2 Propiedades experimentales

3.2.1 Descripción física

Productos químicos de la EPA bajo la TSCA

Líquido transparente con olor a humedad.

Administración de Seguridad y Salud Ocupacional (OSHA)

Banco de datos sobre sustancias peligrosas (HSDB)

3.2.3 Punto de ebullición

Banco de datos sobre sustancias peligrosas (HSDB)

Administración de Seguridad y Salud Ocupacional (OSHA)

3.2.4 Punto de fusión

Punto de congelación: -70 °C

Banco de datos sobre sustancias peligrosas (HSDB)

Administración de Seguridad y Salud Ocupacional (OSHA)

3.2.5 Punto de inflamación

250 °F (121 °C) (taza abierta)

Banco de datos sobre sustancias peligrosas (HSDB)

250 °F (taza abierta)

Administración de Seguridad y Salud Ocupacional (OSHA)

En agua, 11,4 mg/L a 25 °C (est)

Banco de datos sobre sustancias peligrosas (HSDB)

Banco de datos sobre sustancias peligrosas (HSDB)

3.2.8 Densidad de vapor

Banco de datos sobre sustancias peligrosas (HSDB)

3.2.9 Presión de vapor