Butyl isocyanate(111-36-4) Raman
Product NameButyl isocyanate
CAS111-36-4
Molecular FormulaC5H9NO
Molecular Weight99.13
InChIInChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKey HNHVTXYLRVGMHD-UHFFFAOYSA-N
SmilesC(N=C=O)CCC
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MassMS-NW-3538 butyl isocyanate C5H9NO (Mass of molecular ion: 99)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.1 15.0 8.3 26.0 4.8 27.0 49.8 28.0 23.5 29.0 16.7 30.0 27.7 37.0 1.0 38.0 1.9 39.0 14.3 40.0 5.5 41.0 87.7 42.0 19.1 43.0 100.0 44.0 3.5 53.0 1.0 54.0 2.4 55.0 9.0 56.0 42.5 57.0 2.9 58.0 6.5 70.0 13.4 71.0 7.9 82.0 2.2 84.0 1.1 98.0 16.6 99.0 2.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H9 N O 0.04 ml : 0.5 ml CDCl3 butyl isocyanate 
Assign. Shift(ppm)
A 3.29 B 1.58 C 1.42 D 0.94
Hz ppm Int.301.38 3.366 289 299.69 3.347 111 296.63 3.313 141 295.00 3.294 942 288.63 3.223 437 156.69 1.750 36 154.06 1.721 32 152.69 1.705 47 150.44 1.680 98 148.25 1.656 84 144.38 1.613 175 143.25 1.600 193 142.75 1.594 197 141.75 1.583 167 140.81 1.573 241 137.81 1.539 320 136.63 1.526 283 135.63 1.515 258 133.69 1.493 255 132.31 1.478 221 131.25 1.466 188 130.31 1.456 220 128.88 1.440 182 128.44 1.435 177 126.63 1.414 79 125.13 1.398 163 123.75 1.382 115 122.81 1.372 98 121.75 1.360 182 120.19 1.343 65 119.25 1.332 79 118.69 1.326 87 115.38 1.289 117 113.88 1.272 65 109.56 1.224 43 108.81 1.215 55 91.69 1.024 231 90.75 1.014 424 90.06 1.006 378 87.06 0.973 94 84.19 0.941 1000 82.25 0.919 252 81.56 0.911 256 79.56 0.889 96 78.00 0.871 166 76.69 0.857 195 74.88 0.837 110
in CDCl3
liquid film
