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637-88-7

1,4-环己二酮(637-88-7)质谱(MS)

产品名称:1,4-环己二酮

CAS:637-88-7

分子式:C6H8O2

分子量: 112.13

InChI:InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

InChIKey: DCZFGQYXRKMVFG-UHFFFAOYSA-N

Smiles:C1(=O)CCC(=O)CC1

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    Mass

    MS-NW-1978          
    1,4-cyclohexanedione
    C6H8O2              (Mass of molecular ion:    112)
    

       Source Temperature: 220 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          14.0       1.6
          15.0       1.2
          18.0       1.4
          26.0      10.1
          27.0      26.1
          28.0     100.0
          29.0      15.6
          38.0       1.2
          39.0       4.4
          40.0       1.3
          41.0       4.1
          42.0      18.9
          43.0       3.3
          50.0       1.0
          51.0       1.0
          53.0       1.7
          54.0       2.8
          55.0      30.1
          56.0      70.4
          57.0      23.7
          58.0       1.3
          67.0       1.9
          69.0       2.4
          70.0       4.2
          83.0       6.2
          84.0       3.1
          97.0       1.8
         108.0       1.0
         111.0       1.6
         112.0      83.7
         113.0       5.7
    

parameter in CDCl3

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    1H NMR 300 MHz
    C6 H8 O2 0.047 g : 0.5 ml CDCl3
    1,4-cyclohexanedione
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 2.718

         Hz     ppm     Int.
    

        815.40   2.718   1000
    

in CDCl3

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CCl4 solution

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KBr disc

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