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

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

¹H NMR	89.56 MHz
C₈ H₁₆ O	0.04 ml : 0.5 ml CDCl₃
3-octanone

    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