Propyl isocyanate(110-78-1) ¹³C NMR

Product NamePropyl isocyanate

CAS 110-78-1

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

Request For Quotation

Mass

MS-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

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