Isopropyl isocyanate(1795-48-8) 13C NMR
Product NameIsopropyl isocyanate
CAS1795-48-8
Molecular FormulaC4H7NO
Molecular Weight85.1
InChIInChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3
InChIKey GSLTVFIVJMCNBH-UHFFFAOYSA-N
SmilesCC(N=C=O)C
-
MassMS-NW-2952 isopropyl isocyanate C4H7NO (Mass of molecular ion: 85)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.0 15.0 11.6 26.0 1.7 27.0 7.0 28.0 2.5 38.0 1.2 39.0 4.5 40.0 3.7 41.0 9.0 42.0 30.2 43.0 9.1 56.0 2.2 69.0 2.3 70.0 100.0 71.0 3.9 84.0 1.5 85.0 11.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H7 N O 0.02 ml : 0.5 ml CDCl3 isopropyl isocyanate 
Assign. Shift(ppm)
A 3.72 B 1.293
Hz ppm Int.345.81 3.862 30 339.31 3.789 71 332.88 3.717 89 326.44 3.645 77 320.06 3.574 37 121.44 1.356 24 120.50 1.346 25 118.94 1.329 1000 116.44 1.301 44 115.19 1.287 31 114.75 1.282 30 114.06 1.274 31 112.50 1.257 932 110.19 1.231 38
in CDCl3
liquid film
4880 A,200 M,liquid
