異氰酸己酯(2525-62-4)核磁圖(¹³CNMR)

產(chǎn)品名稱:異氰酸己酯

CAS:2525-62-4

分子式:C7H13NO

分子量: 127.18

InChI:InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

InChIKey: ANJPRQPHZGHVQB-UHFFFAOYSA-N

Smiles:C(N=C=O)CCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9000          
hexyl isocyanate
C7H13NO             (Mass of molecular ion:    127)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       3.3
      26.0       2.3
      27.0      28.9
      28.0      17.8
      29.0      34.5
      30.0       7.1
      38.0       1.3
      39.0      20.2
      40.0       5.0
      41.0      72.0
      42.0      29.6
      43.0      81.4
      44.0       4.4
      51.0       1.3
      53.0       3.7
      54.0       3.7
      55.0      48.8
      56.0      80.7
      57.0       7.4
      58.0      10.0
      59.0       2.6
      67.0       4.2
      68.0       1.5
      69.0      13.5
      70.0       9.1
      71.0       3.9
      82.0       7.5
      83.0       2.2
      84.0      25.4
      85.0      33.7
      86.0       2.2
      98.0      32.5
      99.0     100.0
     100.0       5.8
     112.0      21.4
     113.0       1.6
     126.0       2.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₃ N O	0.05 ml : 0.5 ml CDCl₃
hexyl isocyanate

    Assign.     Shift(ppm)

      A             3.285
      B             1.607
      C             1.38
      D             1.32
      E             0.901

     Hz     ppm     Int.

   1319.82   3.303    534
   1313.11   3.286    971
   1306.40   3.269    559
    657.23   1.645     72
    650.39   1.628    215
    643.68   1.611    270
    635.50   1.591    248
    628.91   1.574    118
    566.65   1.418     69
    564.33   1.413     30
    559.81   1.401    143
    558.11   1.397    140
    552.98   1.384    178
    551.88   1.381    181
    550.54   1.378    161
    548.22   1.372    124
    547.12   1.369    129
    544.68   1.363    176
    543.70   1.361    182
    540.65   1.353    132
    537.96   1.347    159
    536.99   1.344    154
    534.67   1.338    190
    533.08   1.334    163
    528.32   1.322    327
    527.34   1.320    317
    525.63   1.316    516
    522.83   1.309    353
    522.09   1.307    385
    521.00   1.304    339
    518.55   1.298    283
    515.26   1.290    217
    511.60   1.281    123
    509.52   1.275     79
    507.93   1.271     68
    506.35   1.267     53
    505.74   1.266     56
    504.27   1.262     38
    503.42   1.260     42
    367.31   0.920    393
    360.47   0.902   1000
    353.52   0.885    463

in CDCl3