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26473-47-2

3-巯基异丁酸(26473-47-2)核磁图(13CNMR)

产品名称:3-巯基异丁酸

CAS:26473-47-2

分子式:C4H8O2S

分子量: 120.17

InChI:InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)

InChIKey: MHRDCHHESNJQIS-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C)CS

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    Mass

    MS-IW-8189          
    3-mercapto-2-methylpropionic acid
    C4H8O2S             (Mass of molecular ion:    120)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       1.5
          18.0       2.9
          26.0       2.9
          27.0      14.8
          28.0      12.4
          29.0       5.5
          30.0       4.2
          31.0       2.1
          32.0       1.2
          33.0       1.8
          34.0       2.5
          35.0       1.3
          37.0       1.7
          38.0       3.2
          39.0      26.9
          40.0       5.8
          41.0      77.8
          42.0     100.0
          43.0      14.6
          44.0       2.4
          45.0      37.5
          46.0      11.0
          47.0      67.1
          48.0       2.6
          49.0       3.3
          53.0       1.0
          55.0       9.5
          56.0      20.8
          57.0       4.0
          58.0       4.7
          59.0       8.7
          60.0       3.1
          61.0       1.4
          63.0       1.0
          68.0       3.9
          69.0      10.5
          71.0       3.4
          73.0      36.4
          74.0      79.5
          75.0      13.2
          76.0       1.9
          78.0       1.3
          85.0       1.6
          86.0       3.5
          87.0      20.6
          88.0       1.0
         102.0      59.6
         103.0       6.7
         104.0       3.3
         105.0       1.0
         120.0      87.0
         121.0       5.3
         122.0       4.5
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C4 H8 O2 S 0.05 ml : 0.5 ml CDCl3
    3-mercapto-2-methylpropionic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.9 B *1 2.80 C 2.73 D *1 2.67 E 1.580 F 1.293

         Hz     ppm     Int.
    

       4739.43  11.859     78
       1136.00   2.843     42
       1129.59   2.827     99
       1127.57   2.822     65
       1123.36   2.811     97
       1120.98   2.805    109
       1117.13   2.796    112
       1114.93   2.790     79
       1108.34   2.774    158
       1105.59   2.767     38
       1100.65   2.755     45
       1099.00   2.750    110
       1093.69   2.737    136
       1092.22   2.733    122
       1086.91   2.720    176
       1080.50   2.704    115
       1077.39   2.696    132
       1075.00   2.690     44
       1073.72   2.687     35
       1072.07   2.683     55
       1068.78   2.675    151
       1064.75   2.665    117
       1063.65   2.662    101
       1059.44   2.651     69
       1056.14   2.643    105
       1050.83   2.630     64
        639.98   1.602    189
        631.37   1.580    326
        622.77   1.559    162
        520.74   1.303    915
        513.78   1.286   1000
    

in CDCl3

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liquid film

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