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513-86-0

3-羟基-2-丁酮(513-86-0)Raman光谱

产品名称:3-羟基-2-丁酮

CAS:513-86-0

分子式:C4H8O2

分子量: 88.11

InChI:InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChIKey: ROWKJAVDOGWPAT-UHFFFAOYSA-N

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

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    Mass

    MS-NW-4321          
    acetoin
    C4H8O2              (Mass of molecular ion:     88)
    

       Source Temperature: 230 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          14.0       2.2
          15.0      11.4
          18.0       2.5
          19.0       6.7
          26.0       1.5
          27.0      11.8
          28.0       1.7
          29.0       6.2
          31.0       1.3
          39.0       1.5
          41.0       1.5
          42.0       4.4
          43.0     100.0
          44.0       4.0
          45.0      97.8
          46.0       2.3
          54.0       1.2
          55.0       2.2
          57.0       2.7
          71.0       6.9
          72.0      20.8
          73.0       2.2
          87.0       2.0
          88.0       7.6
         114.0       4.6
         115.0       2.8
    

400 MHz in CDCl3

90 MHz in CDCl3

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    1H NMR 399.65 MHz
    C4 H8 O2 0.05 ml : 0.5 ml CDCl3
    acetoin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.267 B 3.91 C 2.216 D 1.389

         Hz     ppm     Int.
    

       1716.19   4.295     61
       1709.11   4.277    168
       1702.03   4.259    171
       1694.95   4.242     63
        898.07   2.248     21
        895.75   2.242     28
        885.74   2.217   1000
        566.41   1.418     29
        558.84   1.399    720
        551.64   1.381    739
        546.88   1.369     29
    

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    1H NMR 89.56 MHz
    C4 H8 O2 0.05 ml : 0.5 ml CDCl3
    acetoin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.255 B 3.65 C 2.209 D 1.386

         Hz     ppm     Int.
    

        392.00   4.377     34
        385.13   4.301    104
        378.06   4.222    108
        370.69   4.140     40
        326.81   3.650    106
        198.06   2.212   1000
        197.75   2.209    994
        195.13   2.179     33
        194.69   2.174     35
        127.69   1.426    699
        125.44   1.401     40
        124.50   1.391     32
        120.56   1.347    662
        118.31   1.322     40
    

in CDCl3

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liquid film

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