Butyl isocyanate(111-36-4) ¹³C NMR

Product NameButyl isocyanate

CAS 111-36-4

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

Request For Quotation

Mass

MS-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

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