4984-85-4

4-羟基-3-己酮(4984-85-4)核磁图(¹³CNMR)

产品名称:4-羟基-3-己酮

CAS:4984-85-4

分子式:C6H12O2

分子量: 116.16

InChI:InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3

InChIKey: SKCYVGUCBRYGTE-UHFFFAOYSA-N

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

Mass

MS-NW-6628          
propioin
C6H12O2             (Mass of molecular ion:    116)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       1.2
      18.0       1.4
      26.0       2.0
      27.0      10.9
      28.0       3.6
      29.0      27.9
      30.0       1.3
      31.0      42.6
      39.0       3.7
      41.0      20.6
      42.0       1.4
      43.0       3.1
      45.0       1.9
      55.0       2.1
      56.0       1.8
      57.0      41.8
      58.0      23.1
      59.0     100.0
      60.0       3.5
      69.0       2.4
      73.0       1.6
      74.0       1.1
      87.0       1.5
     116.0       2.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₂ O₂	0.05 ml : 0.5 ml CDCl₃
propioin

    Assign.     Shift(ppm)

      A             4.191
      B     *1      2.55
      C     *1      2.48
      D     *2      1.894
      E     *2      1.628
      F             1.113
      G             0.938

     Hz     ppm     Int.

   1680.54   4.206    134
   1676.39   4.195    138
   1673.58   4.188    139
   1669.43   4.178    131
   1034.06   2.588     53
   1033.69   2.587     53
   1026.73   2.570     59
   1023.19   2.561     67
   1019.41   2.551     35
   1016.11   2.543    174
   1008.79   2.525    191
   1002.69   2.509    166
   1002.20   2.508    177
    995.36   2.491    165
    995.00   2.490    170
    991.58   2.482     30
    988.16   2.473     63
    987.67   2.472     66
    984.38   2.464     56
    977.54   2.446     49
    977.05   2.445     52
    770.87   1.929     68
    766.72   1.919     69
    764.16   1.913     47
    763.43   1.911     79
    759.28   1.900     81
    756.71   1.894     94
    755.98   1.892     57
    752.56   1.884     88
    749.27   1.875     90
    745.12   1.865     85
    741.70   1.856     37
    737.67   1.846     32
    671.39   1.680     31
    664.18   1.662     93
    656.98   1.644    140
    649.90   1.627    157
    642.70   1.609    120
    635.62   1.591     74
    452.03   1.132    614
    444.70   1.113   1000
    437.38   1.095    556
    381.96   0.956    548
    374.63   0.938    913
    367.07   0.919    473

in CDCl3