氯代薄荷腦(16052-42-9)質譜(MS)

產品名稱:氯代薄荷腦

CAS:16052-42-9

分子式:C10H19Cl

分子量: 174.71

InChI:InChI=1S/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1

InChIKey: OMLOJNNKKPNVKN-KXUCPTDWSA-N

Smiles:[C@@H]1(C(C)C)CC[C@@H](C)C[C@H]1Cl

Mass

MS-NW-9252          
(1S-(1alpha,2beta,4beta))-2-chloro-1-isopropyl-4-methylcyclohexane
C10H19Cl            (Mass of molecular ion:    174)

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

      27.0       6.5
      29.0       5.4
      36.0       1.1
      39.0       7.9
      40.0       1.3
      41.0      22.3
      42.0       4.4
      43.0      16.4
      51.0       1.5
      53.0       7.5
      54.0       8.1
      55.0      32.5
      56.0      11.0
      57.0      10.0
      65.0       2.0
      66.0       1.0
      67.0      28.3
      68.0       9.6
      69.0      17.8
      70.0       4.7
      75.0       2.1
      77.0       3.5
      79.0       4.9
      80.0      11.1
      81.0     100.0
      82.0      34.5
      83.0      14.6
      84.0       1.5
      89.0       3.1
      91.0       2.3
      93.0       2.3
      94.0       8.6
      95.0      83.7
      96.0      23.0
      97.0       5.9
     109.0      10.1
     110.0       2.6
     123.0      47.8
     124.0       4.9
     137.0       1.2
     138.0      41.3
     139.0       4.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₉ Cl	0.05 ml : 0.5 ml CDCl₃
(1S-(1alpha,2beta,4beta))-2-chloro-1-isopropyl-4-methylcyclohexane

    Assign.     Shift(ppm)

      A             3.775
      B             2.353
      C             2.228
      D             1.713
      E             1.44
      F             1.381
      G             0.99
      J             0.92
      K     *1      0.918
      L     *1      0.917
      M             0.772

     Hz     ppm     Int.

   1521.97   3.809     67
   1517.70   3.798     51
   1510.74   3.781    129
   1506.59   3.770     96
   1499.76   3.753     74
   1495.61   3.743     52
    948.97   2.375     55
    946.04   2.368     58
    942.02   2.358     73
    939.09   2.350     77
    934.94   2.340     58
    932.13   2.333     59
    897.95   2.247     63
    896.12   2.243     71
    894.04   2.238     64
    891.72   2.232     48
    888.67   2.224     50
    886.72   2.219     61
    884.52   2.214     59
    882.45   2.209     59
    694.46   1.738     83
    691.89   1.732    113
    690.19   1.727    125
    689.33   1.725    131
    682.01   1.707    106
    680.91   1.704    116
    679.44   1.701    134
    677.61   1.696    136
    675.17   1.690     72
    581.05   1.454     42
    577.76   1.446     45
    575.32   1.440     45
    574.58   1.438     45
    572.88   1.434     52
    571.29   1.430     55
    569.34   1.425    101
    566.77   1.419     87
    564.21   1.412     80
    561.28   1.405     89
    557.74   1.396    196
    552.49   1.383     62
    549.44   1.375     94
    546.39   1.368    187
    538.33   1.348     63
    534.42   1.338     74
    420.41   1.052     58
    416.63   1.043     74
    406.49   1.018     79
    404.54   1.013     68
    402.83   1.008     50
    394.29   0.987     67
    389.89   0.976     45
    385.50   0.965     75
    383.18   0.959     54
    381.47   0.955     54
    378.42   0.947     78
    375.98   0.941    133
    374.39   0.937    147
    370.97   0.929    828
    369.38   0.925    850
    363.77   0.911    986
    363.28   0.909   1000
    351.93   0.881     63
    312.01   0.781    789
    305.05   0.764    793

in CDCl3