61931-81-5

乳酸葉醇酯(61931-81-5)質(zhì)譜(MS)

產(chǎn)品名稱:乳酸葉醇酯

CAS:61931-81-5

分子式:C9H16O3

分子量: 172.22

InChI:InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-

InChIKey: NNLLMULULOBXBY-PLNGDYQASA-N

Smiles:C(OCC/C=C\CC)(=O)C(O)C

Mass

MS-NW-1484          
cis-3-hexenyl lactate
C9H16O3             (Mass of molecular ion:    172)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       4.1
      17.0       1.3
      18.0       5.9
      19.0       3.5
      26.0       1.6
      27.0      18.2
      28.0       3.4
      29.0      11.7
      31.0       2.8
      39.0      15.7
      40.0       2.9
      41.0      43.5
      42.0       7.4
      43.0      17.0
      44.0       3.0
      45.0     100.0
      46.0       2.4
      50.0       1.0
      51.0       2.0
      52.0       1.0
      53.0       7.7
      54.0      10.1
      55.0      52.8
      56.0       4.4
      57.0       3.7
      58.0       1.6
      59.0       1.4
      65.0       1.6
      66.0       1.3
      67.0      93.2
      68.0       6.2
      69.0       4.3
      70.0       3.5
      71.0       1.1
      75.0       2.7
      79.0       2.3
      80.0       1.3
      81.0       9.7
      82.0      99.3
      83.0      16.6
      84.0       1.1
      99.0       4.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₁₆ O₃	0.04 ml : 0.5 ml CDCl₃
cis-3-hexenyl lactate

    Assign.     Shift(ppm)

      A     *1      5.52
      B     *1      5.30
      C             4.26
      D             4.17
      E             2.95
      F             2.41
      G             2.05
      J             1.409
      K             0.97

     Hz     ppm     Int.

    501.25   5.597     37
    497.25   5.553     44
    491.50   5.488     46
    490.44   5.477     99
    484.56   5.411    146
    478.69   5.345     96
    477.56   5.333     49
    471.81   5.269     45
    467.88   5.225     34
    392.38   4.382     48
    385.44   4.304    142
    381.50   4.260    145
    381.00   4.255    155
    378.56   4.227    153
    374.31   4.180    402
    371.75   4.151     68
    367.50   4.104    265
    264.38   2.952     74
    225.88   2.523     53
    218.94   2.445    160
    212.56   2.374    155
    205.81   2.299     58
    191.63   2.140     91
    191.06   2.134     74
    185.13   2.068    110
    184.38   2.059    161
    177.69   1.985     95
    177.19   1.979    107
    170.19   1.901     40
    129.69   1.449   1000
    122.75   1.371    940
    120.56   1.347     43
     94.31   1.054    325
     87.13   0.973    627
     86.63   0.968    489
     79.38   0.887    243
     78.81   0.880    146

in CDCl3