Product NameAdiponitrile
CAS111-69-3
Molecular FormulaC6H8N2
Molecular Weight108.14
InChIInChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
InChIKey BTGRAWJCKBQKAO-UHFFFAOYSA-N
SmilesC(#N)CCCCC#N

Mass
MS-NW-8683 adiponitrile C6H8N2 (Mass of molecular ion: 108)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.4
26.0 3.4
27.0 10.2
28.0 8.9
37.0 1.7
38.0 2.5
39.0 13.1
40.0 5.1
41.0 100.0
42.0 5.7
51.0 2.8
52.0 5.8
53.0 3.9
54.0 43.1
55.0 20.6
64.0 1.7
66.0 3.8
67.0 2.3
68.0 54.0
69.0 2.6
80.0 1.8
109.0 1.9
90 MHz in CDCl3

| 1H NMR | 89.56 MHz |
| C6 H8 N2 | 0.04 ml : 0.5 ml CDCl3 |
| adiponitrile | |
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Assign. Shift(ppm) |
Hz ppm Int.
229.50 2.563 47
226.19 2.526 153
225.06 2.513 221
223.88 2.500 249
222.50 2.485 238
221.44 2.473 263
220.00 2.457 296
218.69 2.442 966
216.88 2.422 503
215.06 2.402 321
213.69 2.386 322
212.56 2.374 414
211.94 2.367 366
208.69 2.331 109
207.94 2.322 68
178.25 1.991 70
177.38 1.981 56
173.81 1.941 88
173.38 1.936 88
170.06 1.899 366
168.88 1.886 283
168.06 1.877 294
166.75 1.862 444
164.94 1.842 318
164.00 1.832 933
163.56 1.827 1000
161.19 1.800 323
159.94 1.786 469
158.31 1.768 176
156.88 1.752 212
in CDCl3

CCl4 solution

liquid film


Adiponitrile(111-69-3) Raman Atlas of Related Products
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