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105-87-3

乙酸香叶酯(105-87-3)核磁图(13CNMR)

产品名称:乙酸香叶酯

CAS:105-87-3

分子式:C12H20O2

分子量: 196.29

InChI:InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

InChIKey: HIGQPQRQIQDZMP-DHZHZOJOSA-N

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

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    Mass

    MS-IW-1350          
    trans-3,7-dimethyl-2,6-octadienyl acetate
    C12H20O2            (Mass of molecular ion:    196)
    

       Source Temperature: 220 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          27.0       4.1
          29.0       3.9
          39.0       6.8
          40.0       1.9
          41.0      54.3
          42.0       3.7
          43.0      47.7
          44.0       1.5
          45.0       1.9
          51.0       1.4
          53.0       6.7
          54.0       1.2
          55.0      13.7
          56.0       3.3
          57.0       3.2
          60.0       1.9
          61.0       1.3
          65.0       2.5
          67.0      28.9
          68.0      44.2
          69.0     100.0
          70.0       7.4
          71.0       1.7
          77.0       5.3
          78.0       1.0
          79.0       8.4
          80.0      15.7
          81.0      29.1
          82.0      14.8
          83.0       4.1
          84.0       3.0
          85.0       6.4
          86.0       1.2
          91.0       8.3
          92.0       7.3
          93.0      35.8
          94.0       8.4
          95.0      19.3
          96.0       4.1
          97.0       1.0
         105.0       6.4
         106.0       1.5
         107.0       6.4
         108.0       2.2
         109.0       7.2
         110.0       1.8
         119.0       3.9
         120.0       1.0
         121.0      15.3
         122.0       1.9
         123.0      13.0
         124.0       1.4
         127.0       1.2
         133.0       1.8
         134.0       1.6
         135.0       1.0
         136.0      12.2
         137.0       2.3
         138.0       8.2
         139.0       1.3
         147.0       1.4
         154.0       1.3
         161.0       5.4
         162.0       1.0
         189.0       1.4
         204.0       2.0
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C12 H20 O2 0.05 ml : 0.5 ml CDCl3
    trans-3,7-dimethyl-2,6-octadienyl acetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.346 B 5.086 C 4.588 D 2.10 E 2.05 F 2.047 G 1.705 J 1.681 K 1.601

         Hz     ppm     Int.
    

       2144.41   5.366     41
       2143.19   5.363     43
       2142.09   5.360     31
       2137.21   5.348     81
       2135.99   5.345     84
       2135.01   5.343     56
       2130.13   5.330     44
       2128.91   5.327     45
       2038.94   5.102     38
       2037.60   5.099     37
       2033.45   5.089     62
       2032.10   5.085     75
       2030.76   5.082     63
       2026.61   5.071     34
       2025.39   5.068     40
       2024.05   5.065     33
       1837.28   4.598    226
       1830.08   4.580    214
        845.58   2.116     70
        844.73   2.114     69
        838.62   2.099    114
        832.03   2.082     89
        824.34   2.063    182
        818.36   2.048   1000
        811.16   2.030     53
        682.01   1.707    520
        681.27   1.705    530
        672.24   1.683    456
        671.51   1.681    469
        639.89   1.602    511
    

in CDCl3

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liquid film

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