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)

产品名称:5-甲基-2-(1-甲基乙烯基)-4-己烯-1-醇乙酸酯

CAS:25905-14-0

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

¹HNMR

¹³CNMR

IR1

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

¹H NMR	399.65 MHz
C₁₂ H₂₀ O₂	0.05 ml : 0.5 ml CDCl₃
2-isopropenyl-5-methyl-4-hexenyl acetate

    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