100-97-0

Hexamethylenetetramine(100-97-0) IR3

Product NameHexamethylenetetramine

CAS 100-97-0

Molecular FormulaC6H12N4

Molecular Weight140.19

InChIInChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

InChIKey VKYKSIONXSXAKP-UHFFFAOYSA-N

SmilesN12CN3CN(CN(C3)C1)C2

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Hexamethylenetetramine(100-97-0) IR3
Mass

MS-NW-1244          
1,3,5,7-tetraazatricyclo(3.3.1.1(3,7))decane
C6H12N4             (Mass of molecular ion:    140)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       7.4
      28.0       1.9
      30.0       1.2
      41.0       3.7
      42.0     100.0
      43.0       3.7
      44.0       1.5
      69.0       3.1
      71.0       3.9
      83.0       2.9
      84.0       1.3
      85.0       5.5
      96.0       1.0
     111.0       2.0
     112.0       7.7
     140.0      38.6
     141.0       3.2

parameter in CDCl3

Hexamethylenetetramine(100-97-0) IR3

¹H NMR	300 MHz
C₆ H₁₂ N₄	0.049 g : 0.5 ml CDCl₃
1,3,5,7-tetraazatricyclo(3.3.1.1(3,7))decane

    Parameter     ppm  Hz

      D(A)         4.719

     Hz     ppm     Int.

   1415.70   4.719   1000

in CDCl3

CCl4 solution

KBr disc

nujol mull

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