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504-02-9

1,3-环己二酮(504-02-9)质谱(MS)

产品名称:1,3-环己二酮

CAS:504-02-9

分子式:C6H8O2

分子量: 112.13

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

InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N

Smiles:C1(=O)CCCC(=O)C1

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    Mass

    MS-NW-1409          
    1,3-cyclohexanedione
    C6H8O2              (Mass of molecular ion:    112)
    

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

          14.0       2.4
          15.0       2.9
          26.0       3.3
          27.0      11.4
          28.0       5.3
          29.0       1.2
          37.0       1.3
          38.0       2.5
          39.0      13.5
          40.0       4.6
          41.0      14.3
          42.0     100.0
          43.0      10.1
          55.0      31.3
          56.0       5.6
          69.0       3.9
          70.0      10.4
          83.0       9.1
          84.0      38.8
          85.0       2.0
         112.0      21.0
         113.0       1.3
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H8 O2 0.043 g : 0.5 ml CDCl3
    1,3-cyclohexanedione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.25 B 5.497 C 2.77 to 2.26 D 2.01

         Hz     ppm     Int.
    

       1007.30  11.248    653
        492.33   5.498   1000
        228.88   2.556     80
        228.44   2.551     85
        228.08   2.547     85
        227.49   2.541     87
        227.05   2.536     88
        226.39   2.528     91
        221.34   2.472    361
        219.29   2.449    250
        215.48   2.406    951
        209.99   2.345    736
        191.75   2.142    116
        191.24   2.136    124
        190.58   2.128    116
        189.26   2.114    148
        188.53   2.106    129
        187.72   2.097    135
        187.21   2.091    140
        186.77   2.086    141
        183.91   2.054    351
        181.20   2.024    164
        180.91   2.020    169
        177.76   1.985    380
        174.90   1.953    126
        174.39   1.948    129
        173.29   1.935    135
        172.05   1.922    214
    

in CDCl3

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CCl4 solution

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KBr disc

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liquid film

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nujol mull

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