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返回ChemicalBook首页>CAS数据库列表>25905-14-0更多图谱> 5-甲基-2-(1-甲基乙烯基)-4-己烯-1-醇乙酸酯(25905-14-0)质谱(MS)

25905-14-0

5-甲基-2-(1-甲基乙烯基)-4-己烯-1-醇乙酸酯(25905-14-0)质谱(MS)

分子式:C12H20O2

分子量: 196.29

InChI:InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3

InChIKey: HYNGAVZPWWXQIU-UHFFFAOYSA-N

Smiles:C(OC(=O)C)C(C(C)=C)C/C=C(/C)\C

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    Mass

    MS-IW-2163          
    2-isopropenyl-5-methyl-4-hexenyl acetate
    C12H20O2            (Mass of molecular ion:    196)
    

       Source Temperature: 230 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          15.0       1.5
          27.0       4.6
          29.0       3.8
          39.0       7.6
          40.0       2.1
          41.0      45.5
          42.0       2.8
          43.0      62.7
          44.0       1.7
          51.0       1.3
          53.0       6.9
          55.0       4.7
          57.0       1.6
          65.0       1.8
          66.0       1.1
          67.0      13.0
          68.0      45.1
          69.0     100.0
          70.0       6.3
          71.0       1.3
          77.0       3.7
          79.0       5.9
          80.0       9.3
          81.0       7.4
          82.0       3.1
          83.0       1.5
          84.0       2.3
          85.0       6.7
          86.0       1.8
          91.0       4.5
          92.0       6.7
          93.0      56.2
          94.0       7.1
          95.0       2.7
         105.0       2.8
         107.0       6.0
         108.0       1.6
         109.0       1.3
         121.0      18.3
         122.0       2.0
         123.0       3.4
         127.0       2.1
         136.0      12.8
         137.0       1.7
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C12 H20 O2 0.05 ml : 0.5 ml CDCl3
    2-isopropenyl-5-methyl-4-hexenyl acetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.060 B 4.825 C 4.739 D *1 4.05 E *1 4.04 F 2.396 G *2 2.152 J *2 2.03 K 2.024 L 1.696 M 1.683 N 1.601 A,B,C,K,L AND M ARE ASSIGNED BY NOESY AND C-H COSY. J(B,C)=1.6HZ J(B,L)=-1.6HZ J(C,L)=-1.0HZ

         Hz     ppm     Int.
    

       2031.25   5.083     33
       2029.79   5.079     44
       2028.44   5.076     35
       2024.17   5.065     53
       2022.71   5.062     69
       2021.48   5.059     56
       2020.14   5.055     33
       2016.97   5.047     37
       2015.63   5.044     47
       2014.16   5.040     36
       1931.64   4.834     47
       1930.18   4.830    130
       1928.34   4.826    169
       1926.76   4.822    144
       1925.29   4.818     56
       1895.87   4.744    106
       1895.02   4.742    159
       1894.04   4.740    158
       1893.07   4.737    155
       1892.21   4.735    109
       1620.36   4.055    248
       1619.63   4.053    245
       1613.16   4.037    361
        965.33   2.416     58
        958.25   2.398     84
        951.17   2.381     65
        869.75   2.177     32
        862.18   2.158     44
        855.10   2.140     55
        848.14   2.123     31
        838.26   2.098     33
        831.54   2.081     54
        830.44   2.078     55
        829.47   2.076     45
        824.83   2.064     41
        823.61   2.061     47
        822.63   2.059     42
        817.87   2.047     32
        816.04   2.042     41
        808.96   2.025   1000
        679.08   1.700    496
        678.22   1.698    533
        677.61   1.696    515
        676.76   1.694    458
        673.46   1.686    420
        672.24   1.683    426
        640.26   1.603    438
        639.77   1.601    437
        639.40   1.600    441
    

in CDCl3

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liquid film

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