1,8-Octanedinitrile(629-40-3) MS
Product Name1,8-Octanedinitrile
CAS629-40-3
Molecular FormulaC8H12N2
Molecular Weight136.19
InChIInChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
InChIKey BTNXBLUGMAMSSH-UHFFFAOYSA-N
SmilesC(#N)CCCCCCC#N
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MassMS-NW-1078 suberonitrile C8H12N2 (Mass of molecular ion: 136)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 2.1 18.0 2.8 26.0 3.1 27.0 20.4 28.0 3.9 29.0 13.8 30.0 1.4 37.0 1.0 38.0 2.2 39.0 21.1 40.0 5.8 41.0 80.6 42.0 25.2 43.0 3.3 50.0 1.2 51.0 2.4 52.0 4.1 53.0 6.9 54.0 40.3 55.0 75.2 56.0 4.2 64.0 1.3 65.0 1.4 66.0 2.7 67.0 6.7 68.0 13.8 69.0 42.4 70.0 2.4 79.0 3.2 80.0 2.3 81.0 3.5 82.0 17.7 83.0 16.8 94.0 1.3 96.0 100.0 97.0 6.9 107.0 1.3 108.0 5.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H12 N2 0.04 ml : 0.5 ml CDCl3 suberonitrile 
Assign. Shift(ppm)
A 2.37 B 1.69 C 1.56
Hz ppm Int.220.06 2.458 202 219.19 2.448 198 218.81 2.444 199 217.44 2.428 158 217.13 2.425 159 212.63 2.375 1000 205.94 2.300 428 155.69 1.739 159 152.75 1.706 199 151.13 1.688 209 150.13 1.677 231 148.56 1.659 191 146.38 1.635 235 145.94 1.630 243 145.56 1.626 249 144.88 1.618 252 144.38 1.613 251 143.88 1.607 249 139.38 1.557 575 138.44 1.546 505 135.06 1.509 285 133.63 1.493 192
in CDCl3
CCl4 solution
liquid film
