Valeronitrile(110-59-8) IR1
Product NameValeronitrile
CAS110-59-8
Molecular FormulaC5H9N
Molecular Weight83.13
InChIInChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
InChIKey RFFFKMOABOFIDF-UHFFFAOYSA-N
SmilesC(#N)CCCC
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MassMS-IW-2225 valeronitrile C5H9N (Mass of molecular ion: 83)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 1.3 26.0 4.4 27.0 30.2 28.0 10.8 29.0 14.7 37.0 1.7 38.0 3.2 39.0 18.0 40.0 4.8 41.0 97.7 42.0 6.2 43.0 100.0 44.0 4.2 50.0 1.7 51.0 3.1 52.0 4.6 53.0 3.2 54.0 70.4 55.0 29.3 56.0 3.2 64.0 1.4 66.0 1.7 68.0 3.1 82.0 5.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H9 N 0.04 ml : 0.5 ml CDCl3 valeronitrile 
Assign. Shift(ppm)
A 2.342 B 1.63 C 1.50 D 0.959
Hz ppm Int.217.69 2.431 189 216.69 2.420 198 214.56 2.396 94 212.31 2.371 186 211.50 2.362 189 209.94 2.345 754 208.38 2.327 115 205.81 2.299 103 203.63 2.274 358 203.06 2.268 316 161.31 1.802 57 157.13 1.755 55 155.06 1.732 121 154.06 1.721 74 152.69 1.705 128 150.56 1.682 67 148.88 1.663 179 148.00 1.653 210 147.06 1.643 183 146.00 1.631 293 142.44 1.591 367 141.38 1.579 323 138.63 1.548 412 135.94 1.518 278 134.44 1.502 226 133.50 1.491 119 132.63 1.481 88 131.31 1.467 172 130.31 1.456 126 129.25 1.444 129 128.06 1.430 168 126.25 1.410 68 124.81 1.394 119 121.69 1.359 117 120.44 1.345 81 115.50 1.290 57 114.75 1.282 48 92.31 1.031 425 91.69 1.024 358 89.00 0.994 125 88.69 0.991 125 87.50 0.977 147 85.75 0.958 1000 83.00 0.927 301 81.38 0.909 150 79.38 0.887 179 78.31 0.875 209 76.56 0.855 128
in CDCl3
liquid film
4880 A,200 M,liquid
