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返回ChemicalBook首页>CAS数据库列表>7198-10-9更多图谱> DL-4-羟基扁桃酸单水化合物(7198-10-9)红外图谱(IR2)

7198-10-9

DL-4-羟基扁桃酸单水化合物(7198-10-9)红外图谱(IR2)

分子式:C8H10O5

分子量: 186.16

InChI:InChI=1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2

InChIKey: ATPBHLAWGXOMOR-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C1=CC=C(O)C=C1)O.[H]O[H]

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    Mass

    MS-NW-9610          
    DL-4-hydroxymandelic acid
    C8H8O4 (H2O)        (Mass of molecular ion:    168)
    

       Source Temperature: 210 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          17.0      13.3
          18.0      52.8
          27.0       1.0
          28.0       1.7
          29.0       1.3
          38.0       1.2
          39.0       5.8
          41.0       2.5
          44.0       3.3
          50.0       1.5
          51.0       3.7
          53.0       1.3
          55.0       1.3
          63.0       1.3
          65.0       6.5
          66.0       2.8
          67.0       2.2
          77.0      31.4
          78.0       3.0
          93.0       4.8
          94.0       2.2
          95.0      28.2
          96.0       2.1
         105.0       1.0
         106.0       1.5
         107.0       9.0
         121.0       9.8
         122.0       6.8
         123.0     100.0
         124.0       8.1
         150.0       2.2
         152.0       3.5
         168.0      17.9
         169.0       1.7
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H8 O4 0.040 g : 0.5 ml DMSO-d6
    DL-4-hydroxymandelic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.203 B 6.729 C 4.903

         Hz     ppm     Int.
    

       2885.97   7.222    106
       2883.22   7.215    801
       2881.76   7.211    339
       2876.63   7.198    297
       2874.80   7.194    890
       2869.12   7.180     41
       2696.76   6.748    127
       2693.83   6.741   1000
       2691.81   6.736    377
       2687.24   6.724    310
       2685.22   6.719    982
       2682.47   6.713    141
       2679.54   6.705     42
       1959.52   4.904    975
    

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    1H NMR 89.56 MHz
    C8 H8 O4 0.037 g : 0.5 ml DMSO-d6
    DL-4-hydroxymandelic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.20 B 6.73 C 4.902

         Hz     ppm     Int.
    

        649.58   7.254    567
        647.62   7.232    203
        642.83   7.178    243
        641.13   7.159    855
        606.35   6.771   1000
        604.21   6.747    276
        599.77   6.697    228
        597.63   6.673    665
        438.95   4.902    823
    

KBr disc

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nujol mull

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