591-24-2

3-甲基環(huán)己酮(591-24-2)ESR圖譜

產(chǎn)品名稱:3-甲基環(huán)己酮

CAS:591-24-2

分子式:C7H12O

分子量: 112.17

InChI:InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

InChIKey: UJBOOUHRTQVGRU-UHFFFAOYSA-N

Smiles:C1(=O)CCCC(C)C1

Mass

MS-NW-5017          
3-methylcyclohexanone
C7H12O              (Mass of molecular ion:    112)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       1.9
      18.0       3.8
      26.0       1.5
      27.0      13.3
      28.0       4.3
      29.0       6.9
      38.0       1.9
      39.0      19.5
      40.0       5.2
      41.0      42.2
      42.0      26.6
      43.0       6.1
      44.0       1.3
      50.0       1.2
      51.0       1.8
      52.0       1.0
      53.0       3.8
      54.0       2.2
      55.0      26.1
      56.0      44.2
      57.0       3.8
      67.0       3.7
      68.0      11.1
      69.0     100.0
      70.0       8.1
      71.0       1.3
      77.0       1.1
      79.0       5.3
      81.0       1.3
      82.0       1.5
      83.0       2.5
      84.0       3.4
      91.0       1.3
      94.0       5.2
      97.0      10.5
     112.0      29.8
     113.0       2.4

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₂ O	0.05 ml : 0.5 ml CDCl₃
3-methylcyclohexanone

    Assign.     Shift(ppm)

      A             2.37
      B             2.34
      C             2.247
      D             2.05
      E             2.00
      F             1.91
      G             1.86
      J             1.667
      K             1.350
      L             1.026

     Hz     ppm     Int.

    957.40   2.396     92
    955.32   2.391     94
    953.61   2.387    100
    951.54   2.381     73
    945.92   2.367     76
    943.97   2.362    142
    942.02   2.358    152
    941.04   2.355    125
    939.94   2.352    157
    937.99   2.348     97
    931.88   2.332     63
    930.54   2.329     69
    929.93   2.327     65
    928.47   2.324     88
    926.88   2.320    112
    926.03   2.318     99
    924.93   2.315    101
    923.46   2.311     93
    921.88   2.307     67
    921.26   2.306     62
    919.92   2.302     50
    913.09   2.285     69
    911.87   2.282    110
    906.98   2.270     82
    905.76   2.267    126
    900.76   2.254     83
    899.66   2.252    118
    897.71   2.247     56
    894.65   2.239    110
    893.55   2.236    130
    891.72   2.232     65
    885.50   2.216     58
    880.74   2.204     57
    879.39   2.201     66
    828.86   2.074     74
    825.07   2.065     80
    822.75   2.059     70
    819.09   2.050    107
    817.99   2.047    144
    816.65   2.044    118
    815.43   2.041    124
    813.23   2.035     52
    811.52   2.031    102
    809.33   2.026     87
    807.74   2.022     76
    806.27   2.018    212
    805.05   2.015    194
    803.34   2.011     97
    792.85   1.984    157
    791.75   1.982    120
    775.63   1.941     51
    768.92   1.924     62
    765.38   1.916     74
    763.92   1.912     51
    761.35   1.906     58
    760.25   1.903     53
    759.03   1.900     73
    757.57   1.896     66
    755.00   1.890    102
    753.91   1.887    108
    753.05   1.885     91
    750.85   1.879    101
    750.00   1.877     95
    747.56   1.871     59
    745.97   1.867     66
    745.48   1.866     61
    743.90   1.862     63
    741.94   1.857     67
    741.21   1.855     56
    739.99   1.852     93
    738.53   1.848     76
    736.33   1.843     79
    734.50   1.838     58
    676.27   1.693     67
    674.93   1.689     52
    672.73   1.684     63
    671.26   1.680    101
    669.92   1.677     52
    667.85   1.672     60
    662.72   1.659     66
    659.18   1.650     88
    657.84   1.647     69
    654.30   1.638     51
    547.85   1.371     70
    545.04   1.364     77
    544.19   1.362     87
    542.60   1.358     52
    541.50   1.355     62
    535.89   1.341     61
    532.96   1.334     66
    532.23   1.332     72
    531.01   1.329     51
    529.42   1.325     50
    413.21   1.034   1000
    410.77   1.028    109
    406.86   1.019    928

¹H NMR	89.56 MHz
C₇ H₁₂ O	0.04 ml : 0.5 ml CDCl₃
3-methylcyclohexanone

    Assign.     Shift(ppm)

      A          2.51 to 0.81
      B             1.023

     Hz     ppm     Int.

    219.00   2.446     93
    206.56   2.307    295
    200.81   2.243    225
    181.19   2.024    288
    174.63   1.950    301
    161.19   1.800    151
    153.06   1.710     67
     94.38   1.054   1000
     91.19   1.019    246
     90.88   1.015    246
     88.44   0.988    863
     83.94   0.938     41
     82.94   0.927     33
     82.25   0.919     38
     80.44   0.899     37
     80.13   0.895     34
     79.31   0.886     33

in CDCl3