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3639-21-2

2-乙基-2-羟基丁酸(3639-21-2)质谱(MS)

分子式:C6H12O3

分子量: 132.16

InChI:InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N

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

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    Mass

    MS-NW-6580          
    2-ethyl-2-hydroxybutyric acid
    C6H12O3             (Mass of molecular ion:    132)
    

       Source Temperature: 240 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          15.0       2.3
          17.0       2.7
          18.0      11.9
          19.0       1.4
          26.0       3.7
          27.0      23.3
          28.0      10.6
          29.0      61.9
          30.0       2.0
          31.0       9.4
          38.0       1.5
          39.0      11.0
          40.0       2.8
          41.0      32.7
          42.0       4.0
          43.0      13.4
          44.0       5.9
          45.0      81.6
          46.0       1.9
          47.0       2.9
          50.0       1.0
          51.0       1.4
          53.0       8.8
          54.0       1.1
          55.0       6.7
          56.0       4.2
          57.0      97.7
          58.0       4.2
          59.0       2.2
          67.0       5.0
          68.0       2.7
          69.0      24.8
          70.0       2.5
          71.0       2.1
          75.0       3.2
          81.0       4.2
          85.0       2.0
          86.0       6.5
          87.0     100.0
          88.0       6.0
          89.0       1.9
          96.0       4.2
          97.0       1.0
          99.0       6.9
         102.0       1.3
         103.0      10.1
         104.0       1.3
         114.0       8.8
         115.0       1.1
    

90 MHz in D2O

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    1H NMR 89.56 MHz
    C6 H12 O3 0.040 g : 0.5 ml D2O
    2-ethyl-2-hydroxybutyric acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 1.83 B *1 1.64 C 0.879 SOLVENT PEAK REMOVED

         Hz     ppm     Int.
    

        169.36   1.892     69
        167.74   1.873     39
        165.09   1.844     63
        164.92   1.842     63
        161.33   1.802    187
        157.57   1.760    192
        153.55   1.715    218
        150.39   1.680    228
        146.29   1.634    111
        143.55   1.603    131
        136.04   1.519     30
         85.28   0.953    499
         78.10   0.873   1000
         74.17   0.829     33
         73.83   0.825     31
         70.41   0.787    307
    

in D2O

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KBr disc

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nujol mull

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