5441-51-0

4-乙基環(huán)己酮(5441-51-0)質譜(MS)

產(chǎn)品名稱:4-乙基環(huán)己酮

CAS:5441-51-0

分子式:C8H14O

分子量: 126.2

InChI:InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3

InChIKey: OKSDJGWHKXFVME-UHFFFAOYSA-N

Smiles:C1(=O)CCC(CC)CC1

Mass

MS-IW-1781          
4-ethylcyclohexanone
C8H14O              (Mass of molecular ion:    126)

   Source Temperature: 250 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      26.0       1.4
      27.0      16.1
      28.0       7.8
      29.0      12.3
      38.0       1.1
      39.0      17.8
      40.0       3.6
      41.0      45.6
      42.0      22.0
      43.0      51.8
      44.0       1.7
      50.0       1.0
      51.0       1.9
      52.0       1.0
      53.0       6.1
      54.0       5.1
      55.0     100.0
      56.0      25.4
      57.0       7.6
      65.0       1.1
      67.0       9.0
      68.0       2.8
      69.0      32.1
      70.0      33.5
      71.0      15.7
      72.0       1.7
      78.0       4.4
      79.0      12.3
      80.0       1.6
      81.0       1.5
      82.0      10.9
      83.0       8.3
      84.0      23.1
      85.0       1.6
      93.0       8.8
      97.0      50.4
      98.0      17.7
      99.0       1.3
     108.0       7.5
     111.0       4.2
     126.0      42.2
     127.0       3.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₄ O	0.05 ml : 0.5 ml CDCl₃
4-ethylcyclohexanone

    Assign.     Shift(ppm)

      A          2.38 to 2.30
      B             2.065
      C             1.636
      D             1.38
      E             1.359
      F             0.952
     
     ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

    956.42   2.394     45
    954.96   2.390     59
    950.81   2.380     83
    946.04   2.368    418
    941.04   2.355    478
    937.26   2.346    264
    935.42   2.341    250
    928.47   2.324    215
    919.80   2.302     49
    914.18   2.288     66
    840.21   2.103     39
    836.91   2.095     96
    833.98   2.087    146
    831.05   2.080    136
    828.25   2.073    114
    826.05   2.067     97
    823.12   2.060    119
    821.90   2.057    129
    820.56   2.054    145
    817.75   2.047    144
    811.65   2.031     46
    669.92   1.677     34
    666.26   1.668     49
    662.23   1.658     60
    658.94   1.649     73
    655.40   1.640     96
    651.98   1.632     76
    648.68   1.624     73
    644.53   1.613     68
    641.11   1.605     49
    637.70   1.596     39
    572.75   1.434     77
    567.02   1.419     74
    560.79   1.404    152
    556.76   1.394    184
    555.54   1.391    158
    549.44   1.375    409
    542.11   1.357    476
    535.16   1.340    323
    531.01   1.329     76
    527.83   1.321    118
    387.57   0.970    602
    380.25   0.952   1000
    372.56   0.933    489

in CDCl3