110-12-3

5-甲基-2-己酮(110-12-3)质谱(MS)

产品名称:5-甲基-2-己酮

CAS:110-12-3

分子式:C7H14O

分子量: 114.19

InChI:InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

InChIKey: FFWSICBKRCICMR-UHFFFAOYSA-N

Smiles:CC(=O)CCC(C)C

Mass

MS-NW-1661          
5-methyl-2-hexanone
C7H14O              (Mass of molecular ion:    114)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       4.6
      18.0       1.0
      27.0       9.3
      28.0       1.6
      29.0       7.1
      39.0       7.0
      40.0       1.0
      41.0      13.3
      42.0       2.1
      43.0     100.0
      44.0       2.4
      53.0       1.3
      55.0       4.1
      56.0       3.8
      57.0      14.8
      58.0      50.2
      59.0      12.4
      71.0       9.6
      72.0       1.2
      81.0       4.8
      85.0       1.4
      86.0       1.2
      99.0       2.3
     114.0       4.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₄ O	0.04 ml : 0.5 ml CDCl₃
5-methyl-2-hexanone

    Assign.     Shift(ppm)

      A             2.418
      B             2.137
      C          1.64 to 1.35
      D             0.89
     
     J(A,B)=0.5HZ

     Hz     ppm     Int.

    224.63   2.509     63
    224.25   2.504     62
    217.25   2.426     74
    209.69   2.342     83
    191.94   2.144    578
    191.50   2.139   1000
    191.00   2.133    577
    188.56   2.106     31
    141.94   1.585     33
    140.81   1.573     47
    140.25   1.566     55
    138.81   1.550     78
    137.75   1.539     46
    137.19   1.532     47
    136.25   1.522     41
    135.19   1.510     56
    132.88   1.484     93
    131.44   1.468     90
    129.56   1.447     41
    128.38   1.434     45
    126.19   1.409     84
    124.44   1.390     37
     82.69   0.924    553
     77.13   0.862    437

in CDCl3