7299-91-4

巴豆酸正丁酯(7299-91-4)核磁图(¹³CNMR)

产品名称:巴豆酸正丁酯

CAS:7299-91-4

分子式:C8H14O2

分子量: 142.2

InChI:InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3

InChIKey: GWCTUKHUBWMAMI-UHFFFAOYSA-N

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

Mass

MS-NW-1088          
butyl crotonate
C8H14O2             (Mass of molecular ion:    142)

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

      27.0       6.2
      28.0       2.4
      29.0       9.4
      38.0       1.2
      39.0      16.1
      40.0       3.1
      41.0      36.3
      42.0       2.2
      43.0       1.7
      55.0       4.9
      56.0      18.1
      57.0       3.2
      68.0       1.9
      69.0     100.0
      70.0       5.0
      82.0       1.0
      86.0       1.0
      87.0      57.7
      88.0       2.7
      99.0       1.5
     127.0       1.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₄ O₂	0.04 ml : 0.5 ml CDCl₃
butyl crotonate

    Assign.     Shift(ppm)

      A             6.959
      B             5.849
      C             4.120
      D             1.875
      E             1.62
      F             1.40
      G             0.94
     
     J(A,B)=15.6HZ
     J(A,D)=6.8HZ
     J(B,D)=1.7HZ

     Hz     ppm     Int.

    635.69   7.098    215
    628.81   7.022    212
    627.06   7.002     85
    620.19   6.925    281
    613.31   6.849    291
    606.50   6.772     91
    533.06   5.952     88
    531.38   5.934    305
    529.69   5.915    328
    528.00   5.896     96
    515.81   5.760    226
    514.19   5.742    234
    376.00   4.199    243
    369.56   4.127    691
    363.06   4.054    351
    172.19   1.923    951
    170.50   1.904    998
    165.38   1.847    931
    163.69   1.828   1000
    154.00   1.720     88
    151.75   1.695     79
    147.63   1.649    162
    147.25   1.645    164
    146.31   1.634    127
    145.25   1.622    128
    141.06   1.576    211
    139.75   1.561    141
    138.63   1.548    140
    134.94   1.507    192
    130.69   1.460    101
    129.00   1.441    135
    127.31   1.422    152
    123.38   1.378    117
    120.44   1.345    129
    114.06   1.274    115
     91.69   1.024    176
     90.63   1.012    315
     90.00   1.005    315
     84.19   0.941    732
     82.63   0.923    241
     77.81   0.869    116
     76.63   0.856    157
     74.75   0.835     78

in CDCl3