N-HEPTYL ISOCYANATE(4747-81-3) MS

Product NameN-HEPTYL ISOCYANATE

CAS 4747-81-3

Molecular FormulaC8H15NO

Molecular Weight141.21

InChIInChI=1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3

InChIKey RFXBSYPBSRSQDU-UHFFFAOYSA-N

SmilesC(N=C=O)CCCCCC

Request For Quotation

N-HEPTYL ISOCYANATE(4747-81-3) MS
Mass

MS-IW-9098          
heptyl isocyanate
C8H15NO             (Mass of molecular ion:    141)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.4
      26.0       1.6
      27.0      24.8
      28.0      15.0
      29.0      34.7
      30.0       7.2
      39.0      16.6
      40.0       3.6
      41.0      82.9
      42.0      38.2
      43.0      76.5
      44.0       4.9
      46.0       1.1
      51.0       1.1
      53.0       3.9
      54.0       6.1
      55.0      60.7
      56.0      54.7
      57.0      15.8
      58.0      12.1
      59.0       3.6
      67.0       3.9
      68.0       4.6
      69.0      22.1
      70.0      23.9
      71.0       4.1
      81.0       4.7
      82.0       2.1
      83.0       4.2
      84.0      23.5
      85.0      40.4
      86.0       2.7
      91.0       1.2
      96.0       5.4
      97.0       1.8
      98.0      47.6
      99.0     100.0
     100.0       6.1
     112.0      22.7
     113.0       9.0
     126.0       7.8
     140.0       1.4

400 MHz in CDCl3

N-HEPTYL ISOCYANATE(4747-81-3) MS

¹H NMR	399.65 MHz
C₈ H₁₅ N O	0.05 ml : 0.5 ml CDCl₃
heptyl isocyanate

    Assign.     Shift(ppm)

      A             3.283
      B             1.612
      C             1.37
      D             1.30
      E             0.893

     Hz     ppm     Int.

   1318.97   3.301    546
   1316.89   3.296     45
   1316.41   3.294     45
   1312.26   3.284   1000
   1305.42   3.267    567
    657.71   1.646     75
    651.12   1.630    214
    644.29   1.613    270
    640.26   1.603    102
    636.23   1.592    252
    629.52   1.576    113
    550.29   1.377    186
    541.63   1.356    195
    539.55   1.351    194
    535.03   1.339    218
    531.86   1.331    229
    527.47   1.320    346
    522.83   1.309    402
    518.55   1.298    565
    516.60   1.293    605
    514.04   1.287    456
    363.65   0.910    318
    361.82   0.906    234
    360.72   0.903    225
    356.81   0.893    982
    351.81   0.881    168
    349.73   0.876    370

in CDCl3