14861-06-4

巴豆酸乙烯酯(14861-06-4)质谱(MS)

产品名称:巴豆酸乙烯酯

CAS:14861-06-4

分子式:C6H8O2

分子量: 112.13

InChI:InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3

InChIKey: IYNRVIKPUTZSOR-UHFFFAOYSA-N

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

Mass

MS-NW-1347          
vinyl trans-crotonate
C6H8O2              (Mass of molecular ion:    112)

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

      15.0       4.2
      18.0       1.1
      26.0       1.8
      27.0       4.3
      28.0       2.2
      37.0       1.0
      38.0       2.5
      39.0      23.6
      40.0       3.2
      41.0      53.5
      42.0       2.2
      43.0       1.4
      68.0       1.5
      69.0     100.0
      70.0       4.5
     112.0       2.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₈ O₂	0.04 ml : 0.5 ml CDCl₃
vinyl trans-crotonate

    Assign.     Shift(ppm)

      A             7.35
      B             7.11
      C             5.882
      D             4.909
      E             4.577
      F             1.923
     
     J(A,D)=14.0HZ
     J(A,E)=6.3HZ
     J(B,C)=15.5HZ
     J(B,F)=6.9HZ
     J(C,F)=-1.7HZ
     J(D,E)=-1.5HZ

     Hz     ppm     Int.

    668.00   7.459    351
    661.69   7.389    383
    655.31   7.317     67
    654.06   7.304    392
    652.19   7.283    114
    648.31   7.239    250
    647.75   7.233    420
    641.44   7.163    205
    639.75   7.144     85
    634.63   7.087     68
    632.81   7.066    262
    625.94   6.990    265
    619.06   6.913     86
    536.19   5.987     84
    534.50   5.969    278
    532.81   5.950    283
    531.19   5.932     94
    520.69   5.814     65
    519.00   5.795    220
    517.31   5.777    226
    515.63   5.758     72
    447.06   4.992    389
    445.56   4.975    407
    433.06   4.836    327
    431.56   4.819    382
    413.75   4.620    382
    412.25   4.604    371
    407.44   4.550    382
    405.94   4.533    340
    176.44   1.971    990
    174.75   1.952   1000
    171.19   1.912     37
    169.56   1.894    957
    167.88   1.875    985

in CDCl3