20029-52-1

4-环己基苯甲酸(20029-52-1)核磁图(¹³CNMR)

产品名称:4-环己基苯甲酸

CAS:20029-52-1

分子式:C13H16O2

分子量: 204.26

InChI:InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)

InChIKey: QCIWHVKGVVQHIY-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(C2CCCCC2)C=C1

Mass

MS-IW-9553          
p-cyclohexylbenzoic acid
C13H16O2            (Mass of molecular ion:    204)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.8
      27.0       3.6
      28.0       1.9
      29.0       2.9
      39.0       6.5
      41.0      11.9
      45.0       1.0
      50.0       1.5
      51.0       4.5
      52.0       1.1
      53.0       2.8
      54.0       2.7
      55.0       4.7
      63.0       2.7
      64.0       1.2
      65.0       3.5
      67.0       8.0
      68.0       1.2
      69.0       6.7
      75.0       1.3
      76.0       1.6
      77.0      11.1
      78.0       2.3
      79.0       3.1
      81.0       5.7
      82.0       7.5
      83.0       1.0
      89.0       2.5
      90.0       1.9
      91.0      32.8
      92.0       6.1
      99.0       5.3
     102.0       2.3
     103.0       7.3
     104.0       2.5
     105.0       4.2
     107.0       5.5
     115.0      12.9
     116.0       4.2
     117.0      36.5
     118.0       5.2
     119.0       1.0
     123.0       8.1
     127.0       1.4
     128.0       3.0
     129.0       4.0
     130.0       1.1
     131.0      19.5
     132.0       2.2
     135.0      18.4
     136.0      10.7
     137.0       1.2
     143.0       1.0
     145.0       1.7
     148.0     100.0
     149.0      11.2
     150.0       1.1
     157.0       1.1
     159.0      34.3
     160.0       5.0
     161.0       5.6
     162.0       3.7
     168.0       2.0
     175.0       1.5
     186.0       2.6
     187.0       2.1
     203.0       1.0
     204.0      68.0
     205.0       9.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₁₆ O₂	0.041 g : 0.5 ml DMSO-d₆
p-cyclohexylbenzoic acid

    Assign.     Shift(ppm)

      A            12.8
      B             7.884
      C             7.335
      D             2.56
      E             1.78
      F             1.702
      G             1.38
      J             1.238

     Hz     ppm     Int.

   3155.23   7.895    927
   3153.58   7.891    359
   3148.63   7.879    367
   3146.98   7.875   1000
   2935.79   7.346    860
   2931.40   7.335     98
   2927.55   7.326    804
   1034.71   2.590     73
   1034.16   2.588     74
   1033.79   2.587     74
   1033.43   2.586     76
   1032.69   2.584     79
   1032.33   2.584     79
   1030.13   2.578     64
   1029.58   2.577     63
   1029.21   2.576     64
   1023.90   2.562    142
   1021.34   2.556    126
   1017.12   2.546     69
   1013.28   2.536    100
   1012.91   2.535    100
   1011.81   2.532    104
   1011.26   2.531    104
   1010.35   2.529    103
   1009.61   2.527    101
   1009.25   2.526    100
    718.01   1.797    508
    717.28   1.795    505
    711.42   1.781    354
    706.66   1.769    555
    687.61   1.721    131
    685.96   1.717    143
    685.59   1.716    142
    679.73   1.701     69
    677.72   1.696     94
    674.97   1.689    133
    674.60   1.688    133
    673.69   1.686    141
    673.32   1.685    142
    580.27   1.452     68
    568.00   1.422    216
    558.47   1.398    534
    549.68   1.376    433
    548.22   1.372    406
    542.72   1.358     90
    539.79   1.351    163
    537.59   1.346    205
    527.15   1.320     62
    524.96   1.314     77
    524.59   1.313     77
    509.20   1.275     61
    496.93   1.244    108
    484.66   1.213     84

in DMSO-d6