Hexamethylene Diisocyanate(822-06-0) 1H NMR
Product NameHexamethylene Diisocyanate
CAS822-06-0
Molecular FormulaC8H12N2O2
Molecular Weight168.19
InChIInChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChIKey RRAMGCGOFNQTLD-UHFFFAOYSA-N
SmilesC(N=C=O)CCCCCN=C=O
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MassMS-NW-0590 hexamethylene diisocyanate C8H12N2O2 (Mass of molecular ion: 168)
Source Temperature: 290 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 5.6 18.0 2.6 26.0 2.2 27.0 15.4 28.0 19.5 29.0 12.5 30.0 6.3 39.0 12.7 40.0 3.7 41.0 100.0 42.0 16.2 43.0 70.9 44.0 4.5 53.0 4.9 54.0 16.8 55.0 20.9 56.0 90.3 57.0 3.1 58.0 8.6 67.0 19.2 68.0 6.4 69.0 33.8 70.0 10.3 71.0 1.4 80.0 2.7 81.0 3.6 82.0 10.1 83.0 3.7 84.0 11.3 85.0 52.2 86.0 2.8 96.0 3.5 97.0 13.2 98.0 25.4 99.0 45.9 100.0 2.8 110.0 1.2 111.0 1.2 112.0 3.0 113.0 4.1 123.0 1.1 124.0 5.8 125.0 3.7 126.0 8.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H12 N2 O2 0.04 ml : 0.5 ml CDCl3 hexamethylene diisocyanate 
Assign. Shift(ppm)
A 3.304 B 1.60 C 1.44
Hz ppm Int.303.06 3.384 292 296.63 3.313 1000 293.25 3.275 72 290.31 3.242 488 158.06 1.765 41 154.56 1.726 73 152.44 1.703 124 151.31 1.690 107 149.69 1.672 94 146.81 1.640 206 145.81 1.629 188 144.50 1.614 181 142.00 1.586 170 140.88 1.574 206 139.06 1.553 224 133.69 1.493 281 131.63 1.470 376 129.88 1.451 314 128.13 1.431 249 127.06 1.419 247 124.13 1.386 159 121.81 1.361 127 121.13 1.353 123 119.63 1.336 91 117.69 1.315 64
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
