2613-89-0

苯丙二酸(2613-89-0)核磁圖(¹³CNMR)

產(chǎn)品名稱:苯丙二酸

CAS:2613-89-0

分子式:C9H8O4

分子量: 180.16

InChI:InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)

InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N

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

Mass

MS-NW-7950          
phenylmalonic acid
C9H8O4              (Mass of molecular ion:    180)

   Source Temperature: 190 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      16.0       1.4
      18.0       3.6
      27.0       1.2
      28.0       2.5
      38.0       1.8
      39.0       8.6
      41.0       2.0
      44.0      31.0
      45.0       1.8
      45.5       2.1
      50.0       2.7
      51.0       4.3
      52.0       1.1
      61.0       1.0
      62.0       2.6
      63.0       5.9
      64.0       1.9
      65.0      13.8
      66.0       1.1
      77.0       2.4
      79.0       1.5
      89.0       6.1
      90.0       6.3
      91.0     100.0
      92.0      19.5
      93.0       1.4
     118.0       5.6
     136.0      32.2
     137.0       3.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₈ O₄	0.037 g : 0.5 ml DMSO-d₆
phenylmalonic acid

    Assign.     Shift(ppm)

      A            12.7
      B             7.38
      C             7.31
      D             7.26
      E             3.565

     Hz     ppm     Int.

   5076.92  12.704     58
   2958.03   7.402    114
   2956.32   7.398    162
   2954.18   7.392     70
   2949.70   7.381    296
   2948.20   7.377    290
   2946.06   7.372     70
   2943.28   7.365    126
   2941.79   7.361    154
   2939.65   7.356     70
   2937.09   7.350     81
   2934.95   7.344    320
   2933.24   7.340    124
   2929.40   7.330    150
   2928.33   7.328    236
   2927.04   7.325    196
   2924.69   7.319    138
   2922.13   7.312    282
   2921.27   7.310    419
   2919.99   7.307    290
   2916.15   7.297    277
   2914.22   7.292    430
   2913.37   7.290    336
   2910.80   7.284     60
   2909.09   7.280     72
   2905.46   7.271    296
   2903.97   7.267    512
   2901.40   7.260    122
   2899.91   7.257    193
   2898.84   7.254    226
   2897.34   7.250    275
   2894.14   7.242    101
   2891.57   7.236    193
   2889.01   7.229     48
   2886.23   7.222     41
   2884.74   7.219     64
   2883.03   7.214     35
   1425.06   3.566   1000

in DMSO-d6