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106-68-3

3-辛酮(106-68-3)核磁图(13CNMR)

产品名称:3-辛酮

CAS:106-68-3

分子式:C8H16O

分子量: 128.21

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

InChIKey: RHLVCLIPMVJYKS-UHFFFAOYSA-N

Smiles:CCC(=O)CCCCC

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    Mass

    MS-NW-2110          
    3-octanone
    C8H16O              (Mass of molecular ion:    128)
    

       Source Temperature: 260 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          15.0       1.3
          18.0       1.2
          26.0       1.7
          27.0      20.6
          28.0       4.6
          29.0      57.5
          30.0       1.2
          39.0       8.0
          40.0       1.3
          41.0      17.1
          42.0       4.2
          43.0     100.0
          44.0       3.5
          53.0       1.6
          55.0       8.8
          56.0       2.8
          57.0      92.2
          58.0       4.6
          71.0      51.8
          72.0      67.3
          73.0       7.8
          81.0       1.3
          85.0       9.5
          86.0       3.3
          99.0      51.5
         100.0       3.7
         128.0      12.3
         129.0       1.2
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C8 H16 O 0.04 ml : 0.5 ml CDCl3
    3-octanone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 2.41 B 2.40 C 1.59 D 1.47 to 1.15 E 1.05 F 0.90

         Hz     ppm     Int.
    

        228.13   2.548     75
        227.69   2.543     77
        220.44   2.462    306
        217.94   2.434     38
        214.75   2.398    244
        213.13   2.380    361
        207.44   2.317    189
        149.25   1.667     63
        147.69   1.650     55
        146.13   1.632     41
        144.31   1.612     41
        143.94   1.608     42
        142.50   1.592     76
        141.13   1.576     83
        137.38   1.534     43
        135.75   1.516     63
        134.50   1.502     65
        133.69   1.493     66
        133.31   1.489     65
        131.38   1.467     36
        130.63   1.459     39
        130.13   1.453     38
        129.31   1.444     38
        127.88   1.428     65
        126.19   1.409     52
        125.94   1.407     52
        123.63   1.381     59
        120.50   1.346    174
        118.19   1.320    177
        117.25   1.310    171
        116.63   1.303    171
        116.06   1.296    164
        114.00   1.273    190
        113.19   1.264    167
        110.94   1.239    118
        110.00   1.229    131
        106.63   1.191     76
        104.81   1.171     39
        104.31   1.165     42
        101.25   1.131    406
         96.31   1.076     32
         94.06   1.051   1000
         91.75   1.025     57
         86.50   0.966    362
         82.63   0.923     76
         79.69   0.890    460
         75.88   0.848     44
         73.56   0.822    105
         72.50   0.810     83
    

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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