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111-13-7

仲辛酮(111-13-7)Raman光谱

产品名称:仲辛酮

CAS:111-13-7

分子式:C8H16O

分子量: 128.21

InChI:InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

InChIKey: ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

Smiles:CC(=O)CCCCCC

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    Mass

    MS-NW-0033          
    2-octanone
    C8H16O              (Mass of molecular ion:    128)
    

       Source Temperature: 210 °C
       Sample Temperature:  65 °C
       Reservoir, 75 eV
    

          15.0       2.3
          27.0       7.3
          28.0       1.8
          29.0       7.2
          39.0       5.6
          41.0      14.6
          42.0       2.9
          43.0      81.1
          44.0       2.2
          45.0       6.0
          53.0       1.1
          55.0       5.4
          56.0       3.0
          57.0       6.3
          58.0     100.0
          59.0      19.3
          68.0       1.9
          69.0       1.9
          70.0       3.1
          71.0      18.6
          72.0       2.4
          85.0       5.5
          86.0       2.0
         113.0       3.9
         128.0       8.8
         129.0       1.1
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C8 H16 O 0.04 ml : 0.5 ml CDCl3
    2-octanone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 2.41 B 2.129 C 1.57 D 1.18 to 1.45 E 0.887

         Hz     ppm     Int.
    

        223.88   2.500     53
        217.06   2.424    123
        209.56   2.340    103
        191.06   2.134    713
        190.63   2.129   1000
        141.75   1.583     41
        140.63   1.571     46
        139.63   1.560     44
        139.31   1.556     42
        127.13   1.420     44
        123.31   1.377     49
        122.88   1.373     50
        122.38   1.367     53
        117.13   1.308    171
        116.69   1.303    176
        114.00   1.273    268
        107.38   1.199     55
         86.13   0.962     48
         84.31   0.942     72
         84.00   0.938     71
         82.31   0.920     52
         78.94   0.882    236
         75.94   0.848     45
         75.63   0.845     42
         73.06   0.816     50
         72.63   0.811     49
         72.06   0.805     41
         71.63   0.800     39
    

in CDCl3

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liquid film

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4880 A,200 M,liquid

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