Propyl isocyanate(110-78-1) 13C NMR
Product NamePropyl isocyanate
CAS110-78-1
Molecular FormulaC4H7NO
Molecular Weight85.1
InChIInChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3
InChIKey OQURWGJAWSLGQG-UHFFFAOYSA-N
SmilesC(N=C=O)CC
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MassMS-NW-3094 propyl isocyanate C4H7NO (Mass of molecular ion: 85)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 3.8 26.0 5.0 27.0 21.7 28.0 17.6 29.0 33.1 30.0 29.0 38.0 1.4 39.0 5.6 40.0 3.2 41.0 10.8 42.0 28.5 43.0 2.9 54.0 1.3 55.0 2.0 56.0 100.0 57.0 23.3 58.0 1.8 70.0 1.5 84.0 26.1 85.0 8.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H7 N O 0.05 ml : 0.5 ml CDCl3 propyl isocyanate 
Assign. Shift(ppm)
A 3.258 B 1.63 C 0.991
Hz ppm Int.298.75 3.336 391 292.25 3.264 805 285.56 3.189 482 158.75 1.773 53 157.38 1.758 129 152.63 1.705 58 151.06 1.687 204 150.56 1.682 194 144.56 1.615 153 143.50 1.603 256 138.81 1.550 39 136.75 1.527 168 130.56 1.458 42 129.56 1.447 39 95.75 1.070 299 95.06 1.062 512 94.38 1.054 317 88.25 0.986 1000 87.50 0.977 514 81.38 0.909 178 80.50 0.899 288 79.44 0.888 162
in CDCl3
liquid film
