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116-53-0

2-甲基丁酸(116-53-0)核磁图(13CNMR)

产品名称:2-甲基丁酸

CAS:116-53-0

分子式:C5H10O2

分子量: 102.13

InChI:InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1414          
    (+-)-2-methylbutyric acid
    C5H10O2             (Mass of molecular ion:    102)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       1.8
          18.0       1.6
          26.0       3.8
          27.0      23.5
          28.0      10.5
          29.0      57.5
          30.0       3.9
          31.0       1.7
          38.0       1.3
          39.0      12.0
          40.0       1.5
          41.0      53.9
          42.0       3.2
          43.0       3.7
          45.0       8.8
          50.0       1.0
          51.0       1.1
          53.0       1.6
          55.0       7.7
          56.0      10.5
          57.0      83.4
          58.0       4.0
          59.0       1.8
          60.0       1.2
          69.0       4.1
          73.0      14.8
          74.0     100.0
          75.0       3.7
          85.0       1.5
          87.0      25.0
          88.0       1.1
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C5 H10 O2 0.04 ml : 0.5 ml CDCl3
    (+-)-2-methylbutyric acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.5 B 2.40 C 2.00 to 1.32 D 1.183 E 0.95

         Hz     ppm     Int.
    

        226.10   2.525     51
        219.09   2.447    104
        212.34   2.371    126
        205.51   2.295     86
        157.65   1.761     49
        156.46   1.747     83
        150.31   1.679     44
        149.45   1.669     82
        148.77   1.662    102
        147.66   1.649     53
        146.55   1.637     78
        141.76   1.583    127
        141.08   1.576     59
        140.73   1.572     58
        139.79   1.561     95
        139.37   1.557     99
        134.75   1.505     55
        132.70   1.482    127
        126.21   1.410     60
        109.12   1.219   1000
        102.11   1.141    832
         92.80   1.037    144
         92.03   1.028    305
         91.35   1.020    221
         84.59   0.945    582
         82.20   0.918     71
         78.19   0.874     96
         77.42   0.865    185
         76.31   0.853    120
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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