2412-73-9

苯甲酸環己酯(2412-73-9)质谱(MS)

产品名称:苯甲酸環己酯

CAS:2412-73-9

分子式:C13H16O2

分子量: 204.26

InChI:InChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

InChIKey: DQZKGSRJOUYVPL-UHFFFAOYSA-N

Smiles:C(OC1CCCCC1)(=O)C1=CC=CC=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3501          
cyclohexyl benzoate
C13H16O2            (Mass of molecular ion:    204)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       2.9
      29.0       2.3
      39.0       3.9
      41.0       8.2
      43.0       1.1
      50.0       2.3
      51.0       8.7
      53.0       1.5
      54.0       7.1
      55.0      10.0
      67.0      22.2
      68.0       1.2
      76.0       1.7
      77.0      36.6
      78.0       2.9
      79.0       4.5
      81.0       4.4
      82.0      25.7
      83.0       3.8
      99.0       6.7
     105.0     100.0
     106.0       8.2
     120.0       1.7
     122.0       1.3
     123.0      87.9
     124.0       6.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
cyclohexyl benzoate

    Assign.     Shift(ppm)

      A             8.055
      B             7.512
      C             7.413
      D             5.032
      E             1.933
      F             1.773
      G             1.59
      J             1.54
      K             1.44
      L             1.34

     Hz     ppm     Int.

   3225.71   8.072    146
   3224.00   8.068    724
   3223.27   8.066    679
   3222.66   8.064    914
   3221.44   8.061    443
   3220.95   8.060    381
   3217.53   8.051    276
   3215.58   8.046   1000
   3214.11   8.043    892
   3012.57   7.539    131
   3011.23   7.535    252
   3009.89   7.532    150
   3005.98   7.522    164
   3003.78   7.517    499
   3001.83   7.512    217
   2997.80   7.502    271
   2996.46   7.498    467
   2995.00   7.495    249
   2971.07   7.435    168
   2969.85   7.432    553
   2969.24   7.430    681
   2967.77   7.426    342
   2965.45   7.421     74
   2962.65   7.414    560
   2961.43   7.411    958
   2955.81   7.396    210
   2954.22   7.393    479
   2953.37   7.390    386
   2024.29   5.066     76
   2020.51   5.056    153
   2015.50   5.044    179
   2011.60   5.034    295
   2007.69   5.024    184
   2002.81   5.012    154
   1998.90   5.002     83
    786.62   1.969     90
    782.71   1.959    182
    780.27   1.953    191
    776.49   1.943    218
    774.05   1.937    209
    771.36   1.931    219
    770.14   1.928    225
    767.82   1.922    233
    764.65   1.914    247
    761.35   1.906    142
    725.46   1.816     60
    722.05   1.807    126
    718.99   1.800    149
    716.43   1.793    204
    712.65   1.784    211
    709.72   1.776    219
    706.42   1.768    236
    703.37   1.760    252
    700.56   1.753    187
    651.25   1.630    120
    647.58   1.621    113
    641.60   1.606    227
    638.31   1.598    296
    635.13   1.590    179
    632.57   1.583    235
    628.91   1.574    379
    625.12   1.565    269
    620.24   1.552    215
    616.09   1.542    239
    611.57   1.531    124
    609.25   1.525     91
    605.59   1.516     59
    592.16   1.482    111
    588.62   1.473    150
    585.21   1.465     71
    582.40   1.458    187
    578.98   1.449    338
    575.56   1.441    223
    572.39   1.433    147
    568.97   1.424    297
    565.67   1.416    308
    562.50   1.408    135
    559.33   1.400    107
    555.91   1.391    157
    552.98   1.384    103
    549.80   1.376     85
    547.00   1.369    128
    543.58   1.361     84
    540.28   1.352     68
    537.60   1.346    140
    534.79   1.339    136
    531.37   1.330     85
    528.20   1.322     90
    525.02   1.314    120
    521.73   1.306     67
    519.04   1.299     38
    515.26   1.290     44

in CDCl3