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2174-58-5

(S)-(-)-甲基丁二酸(2174-58-5)核磁图(1HNMR)

分子式:C5H8O4

分子量: 132.11

InChI:InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

InChIKey: WXUAQHNMJWJLTG-VKHMYHEASA-N

Smiles:C(O)(=O)[C@@H](C)CC(O)=O

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    Mass

    MS-IW-9072          
    (S)-(-)-methylsuccinic acid
    C5H8O4              (Mass of molecular ion:    132)
    

       Source Temperature: 150 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          14.0       1.0
          15.0       2.2
          17.0       5.1
          18.0      24.2
          26.0       4.8
          27.0      17.8
          28.0       5.9
          29.0       2.9
          31.0       1.5
          37.0       2.5
          38.0       3.9
          39.0      17.4
          40.0       7.8
          41.0      40.7
          42.0     100.0
          43.0      17.9
          44.0       1.9
          45.0      22.9
          46.0       1.1
          53.0       1.1
          55.0      13.1
          58.0       4.8
          60.0       6.0
          63.0       2.5
          68.0       1.8
          69.0       8.0
          70.0      10.2
          71.0       1.2
          73.0      22.1
          85.0       1.1
          86.0      27.6
          87.0       5.3
          88.0       2.2
         114.0      16.6
         115.0       4.7
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C5 H8 O4 0.040 g : 0.5 ml DMSO-d6
    (S)-(-)-methylsuccinic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.2 B 2.666 C *1 2.500 D *1 2.307 E 1.101 SIGNAL C OVERLAPPED BY SOLVENT PEAKS

         Hz     ppm     Int.
    

       4861.97  12.166     79
       1077.02   2.695     64
       1071.16   2.681     86
       1069.69   2.677     94
       1068.59   2.674     99
       1064.01   2.663     97
       1062.92   2.660    109
       1061.45   2.656     99
       1055.77   2.642     90
       1012.36   2.534    200
       1008.70   2.524     41
       1007.05   2.520     81
       1005.03   2.515    123
       1003.94   2.513    195
       1001.74   2.507     44
        995.69   2.492    263
        987.27   2.471    221
        931.58   2.331    238
        926.09   2.318    233
        914.92   2.290    172
        909.42   2.276    155
        444.00   1.111   1000
        436.85   1.094    968
    

in DMSO-d6

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KBr disc

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nujol mull

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