3-己酮(589-38-8)紅外圖譜(IR2)

產(chǎn)品名稱:3-己酮

CAS:589-38-8

分子式:C6H12O

分子量: 100.16

InChI:InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

InChIKey: PFCHFHIRKBAQGU-UHFFFAOYSA-N

Smiles:CCC(=O)CCC

Mass

MS-NW-1225          
3-hexanone
C6H12O              (Mass of molecular ion:    100)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       2.4
      18.0       1.8
      26.0       2.9
      27.0      27.6
      28.0       7.5
      29.0      53.0
      30.0       1.1
      32.0       1.6
      38.0       1.0
      39.0       7.9
      40.0       1.2
      41.0      20.3
      42.0       3.6
      43.0     100.0
      44.0       3.4
      53.0       1.0
      55.0       2.4
      56.0       1.8
      57.0      84.9
      58.0       3.1
      71.0      54.0
      72.0       6.1
      85.0       2.9
     100.0      28.6
     101.0       2.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O	0.04 ml : 0.5 ml CDCl₃
3-hexanone

    Assign.     Shift(ppm)

      A             2.41
      B             2.39
      C             1.60
      D             1.06
      E             0.92

     Hz     ppm     Int.

    228.38   2.551     65
    227.81   2.544     69
    220.88   2.467    332
    213.50   2.384    465
    206.44   2.306    273
    155.81   1.740     57
    154.75   1.728     89
    148.88   1.663     64
    147.88   1.652    162
    146.88   1.641     95
    140.88   1.574    128
    139.94   1.563    141
    134.38   1.501     42
    132.75   1.483    103
    101.31   1.132    343
     94.19   1.052   1000
     89.56   1.000    180
     88.81   0.992    345
     88.13   0.985    223
     86.63   0.968    278
     84.81   0.947     38
     81.88   0.915    716
     81.19   0.907    361
     75.06   0.839    111
     74.19   0.829    213
     73.19   0.818    114

in CDCl3