105-87-3

乙酸香葉酯(105-87-3)質(zhì)譜(MS)

產(chǎn)品名稱:乙酸香葉酯

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

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

¹H NMR	399.65 MHz
C₁₂ H₂₀ O₂	0.05 ml : 0.5 ml CDCl₃
trans-3,7-dimethyl-2,6-octadienyl acetate

    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