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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

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    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

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

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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