76-93-7

二苯基乙醇酸(76-93-7)質譜(MS)

產品名稱:二苯基乙醇酸

CAS:76-93-7

分子式:C14H12O3

分子量: 228.25

InChI:InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)

InChIKey: UKXSKSHDVLQNKG-UHFFFAOYSA-N

Smiles:C(C1C=CC=CC=1)(C1C=CC=CC=1)(O)C(=O)O

Mass

MS-NW-0170          
benzilic acid
C14H12O3            (Mass of molecular ion:    228)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      27.0       1.5
      39.0       3.3
      45.0       2.1
      50.0       5.1
      51.0      18.1
      52.0       2.7
      62.0       1.3
      63.0       3.2
      74.0       2.0
      75.0       2.1
      76.0       4.4
      77.0      68.1
      78.0       6.9
      82.0       1.1
      82.5       2.3
      87.0       1.2
      89.0       1.4
      91.0       1.9
     102.0       1.0
     105.0     100.0
     106.0       7.6
     115.0       1.8
     126.0       1.2
     127.0       1.4
     128.0       1.2
     139.0       2.2
     151.0       1.3
     152.0       5.6
     153.0       2.8
     163.0       1.8
     164.0       1.7
     165.0      10.8
     166.0       6.8
     167.0       1.9
     181.0       6.0
     182.0       3.2
     183.0      95.3
     184.0      14.2
     185.0       1.2

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₂ O₃	0.039 g : 0.5 ml DMSO-d₆
benzilic acid

    Assign.     Shift(ppm)

      A            13.3
      B             7.389
      C             7.323
      D             7.271
      E             6.4

     Hz     ppm     Int.

   2957.81   7.402    464
   2956.11   7.397    669
   2954.18   7.392    227
   2950.55   7.383    505
   2949.05   7.380    991
   2947.99   7.377    864
   2945.85   7.372    152
   2934.95   7.344    336
   2933.67   7.341    506
   2931.75   7.336    200
   2928.97   7.329    215
   2926.83   7.324   1000
   2925.12   7.320    396
   2920.63   7.308    258
   2919.35   7.305    535
   2917.00   7.299    101
   2912.09   7.287    259
   2910.59   7.283    432
   2909.09   7.280    255
   2906.10   7.272    161
   2903.54   7.266    456
   2900.55   7.258    100
   2896.27   7.248    135

¹H NMR	89.56 MHz
C₁₄ H₁₂ O₃	0.044 g : 0.5 ml DMSO-d₆
benzilic acid

    Assign.     Shift(ppm)

      A            13.
      B          7.58 to 7.11

     Hz     ppm     Int.

    669.88   7.480     71
    667.79   7.457    109
    666.14   7.438    164
    665.15   7.427    241
    664.38   7.419    231
    661.08   7.382    520
    659.33   7.362   1000
    658.01   7.348    644
    656.58   7.332    966
    654.60   7.310    523
    652.18   7.283    441
    650.97   7.269    415
    648.44   7.241    373
    647.34   7.229    159
    646.24   7.216    110
    643.17   7.182     43
    642.73   7.177     43
    641.96   7.168     38

in DMSO-d6