4594-78-9

2-氧-1-环己烷丙腈(4594-78-9)质谱(MS)

产品名称:2-氧-1-环己烷丙腈

CAS:4594-78-9

分子式:C9H13NO

分子量: 151.21

InChI:InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2

InChIKey: SPTVCXKSSRBTMN-UHFFFAOYSA-N

Smiles:C1(CCC#N)CCCCC1=O

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-7605          
3-(2-oxocyclohexyl)propionitrile
C9H13NO             (Mass of molecular ion:    151)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       1.7
      18.0       2.9
      26.0       5.7
      27.0      23.5
      28.0       6.3
      29.0       9.9
      37.0       1.1
      38.0       3.0
      39.0      27.7
      40.0       8.6
      41.0      60.6
      42.0      19.0
      43.0       4.5
      50.0       2.4
      51.0       5.5
      52.0       6.0
      53.0      16.1
      54.0      12.9
      55.0     100.0
      56.0       6.9
      57.0       1.8
      63.0       1.3
      64.0       1.1
      65.0       3.2
      66.0       2.8
      67.0      36.1
      68.0       8.3
      69.0       9.5
      70.0      13.6
      71.0       1.1
      77.0       2.8
      78.0       1.4
      79.0       5.0
      80.0      13.5
      81.0       8.4
      82.0      14.6
      83.0      18.6
      84.0      34.8
      85.0       2.6
      91.0       2.6
      92.0       1.5
      93.0       3.4
      94.0      12.9
      95.0      11.7
      96.0       4.5
      97.0       6.0
      98.0      78.1
      99.0       5.4
     106.0       2.5
     107.0      11.6
     108.0      17.7
     109.0       2.9
     110.0       3.2
     111.0       7.8
     122.0      13.3
     123.0       4.1
     150.0       1.3
     151.0       8.3
     152.0       1.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₃ N O	0.05 ml : 0.5 ml CDCl₃
3-(2-oxocyclohexyl)propionitrile

    Assign.     Shift(ppm)

      A             2.49
      B     *1      2.469
      C     *1      2.37
      D             2.14
      E             2.08
      F             1.902
      G             1.743
      J             1.663
      K             1.531
      L             1.407
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

    994.26   2.488    746
    987.43   2.471    948
    986.57   2.469   1000
    979.74   2.452    799
    956.79   2.395    246
    955.69   2.392    290
    954.71   2.389    322
    952.76   2.384    310
    950.44   2.379    361
    949.46   2.376    355
    947.75   2.372    228
    944.09   2.363    172
    943.12   2.360    193
    938.35   2.348    175
    937.50   2.346    175
    868.77   2.174    124
    866.09   2.168    150
    862.92   2.160    157
    859.62   2.151    168
    856.45   2.144    232
    853.39   2.136    266
    849.12   2.125    292
    847.29   2.121    223
    843.99   2.112    182
    842.16   2.108    296
    840.94   2.105    252
    838.01   2.097    151
    835.21   2.090    274
    834.11   2.088    262
    828.25   2.073    230
    827.15   2.070    220
    821.41   2.056    124
    820.19   2.053    203
    767.94   1.922    124
    758.30   1.898    132
    755.74   1.892    175
    754.52   1.888    187
    753.17   1.885    131
    704.22   1.763    118
    700.56   1.753    196
    687.99   1.722    198
    684.69   1.714    124
    677.73   1.696    144
    676.15   1.692    149
    675.29   1.690    154
    667.85   1.672    133
    664.55   1.663    121
    663.21   1.660    119
    620.85   1.554    201
    615.97   1.542    201
    614.75   1.539    145
    613.28   1.535    132
    608.40   1.523    131
    607.06   1.519    198
    602.17   1.507    173
    569.21   1.425    178
    565.55   1.416    203
    556.52   1.393    153
    552.73   1.384    170

in CDCl3