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589-38-8

3-己酮(589-38-8)核磁图(1HNMR)

产品名称:3-己酮

CAS:589-38-8

分子式:C6H12O

分子量: 100.16

InChI:InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

InChIKey: PFCHFHIRKBAQGU-UHFFFAOYSA-N

Smiles:CCC(=O)CCC

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    Mass

    MS-NW-1225          
    3-hexanone
    C6H12O              (Mass of molecular ion:    100)
    

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

          15.0       2.4
          18.0       1.8
          26.0       2.9
          27.0      27.6
          28.0       7.5
          29.0      53.0
          30.0       1.1
          32.0       1.6
          38.0       1.0
          39.0       7.9
          40.0       1.2
          41.0      20.3
          42.0       3.6
          43.0     100.0
          44.0       3.4
          53.0       1.0
          55.0       2.4
          56.0       1.8
          57.0      84.9
          58.0       3.1
          71.0      54.0
          72.0       6.1
          85.0       2.9
         100.0      28.6
         101.0       2.0
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H12 O 0.04 ml : 0.5 ml CDCl3
    3-hexanone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 2.41 B 2.39 C 1.60 D 1.06 E 0.92

         Hz     ppm     Int.
    

        228.38   2.551     65
        227.81   2.544     69
        220.88   2.467    332
        213.50   2.384    465
        206.44   2.306    273
        155.81   1.740     57
        154.75   1.728     89
        148.88   1.663     64
        147.88   1.652    162
        146.88   1.641     95
        140.88   1.574    128
        139.94   1.563    141
        134.38   1.501     42
        132.75   1.483    103
        101.31   1.132    343
         94.19   1.052   1000
         89.56   1.000    180
         88.81   0.992    345
         88.13   0.985    223
         86.63   0.968    278
         84.81   0.947     38
         81.88   0.915    716
         81.19   0.907    361
         75.06   0.839    111
         74.19   0.829    213
         73.19   0.818    114
    

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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