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扁桃酸(90-64-2)核磁图(13CNMR)

产品名称:扁桃酸

CAS:90-64-2

分子式:C8H8O3

分子量: 152.15

InChI:InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N

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


  • Mass

    MS-NW-0328          
    mandelic acid
    C8H8O3              (Mass of molecular ion:    152)
    

       Source Temperature: 140 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          27.0       2.1
          29.0       2.7
          38.0       1.2
          39.0       3.5
          45.0       1.4
          50.0       4.3
          51.0      11.1
          52.0       2.5
          53.0       1.9
          62.0       1.0
          63.0       1.9
          74.0       1.2
          77.0      31.3
          78.0       5.0
          79.0      49.4
          80.0       3.4
          89.0       1.7
          90.0       3.2
         105.0       4.9
         106.0       1.3
         107.0     100.0
         108.0       8.4
         152.0      14.4
         153.0       1.3
    

90 MHz in DMSO-d6


  • 1H NMR 89.56 MHz
    C8 H8 O3 0.045 g : 0.5 ml DMSO-d6
    mandelic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.47 to 7.26 B 6. C 5.042 BASE LINE INCLUDES OH AND COOH SIGNALS.

         Hz     ppm     Int.
    

        672.66   7.511     75
        670.80   7.490    110
        668.95   7.470    182
        667.87   7.458    248
        666.99   7.448    236
        664.06   7.415    467
        662.21   7.395    987
        660.16   7.372    598
        658.98   7.358   1000
        658.30   7.351    755
        656.84   7.335    421
        655.47   7.319    296
        654.39   7.307    430
        653.42   7.296    417
        650.98   7.269    381
        649.61   7.254    100
        648.54   7.242     68
        648.14   7.237     67
        451.76   5.045    884
        449.12   5.015     47
    

in DMSO-d6



KBr disc



nujol mull



4880 A,200 M,powder



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