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

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

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

    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