498-16-8

熏衣草醇(498-16-8)核磁图(¹HNMR)

产品名称:熏衣草醇

CAS:498-16-8

分子式:C10H18O

分子量: 154.25

InChI:InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1

InChIKey: CZVXBFUKBZRMKR-JTQLQIEISA-N

Smiles:C(O)[C@@H](C(C)=C)C/C=C(/C)\C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-2193          
(R)-2-isopropenyl-5-methyl-4-hexen-1-ol
C10H18O             (Mass of molecular ion:    154)

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

      27.0       5.6
      28.0       1.2
      29.0       7.6
      31.0       2.4
      39.0       9.6
      40.0       2.2
      41.0      62.0
      42.0       3.6
      43.0       8.0
      51.0       1.5
      53.0       7.6
      55.0       8.4
      56.0       1.8
      57.0       3.4
      65.0       2.1
      66.0       1.0
      67.0      12.4
      68.0      23.5
      69.0     100.0
      70.0       8.8
      71.0       6.4
      77.0       3.7
      79.0       5.0
      80.0       2.1
      81.0      10.6
      82.0       1.6
      83.0       3.1
      84.0       4.3
      85.0       3.5
      91.0       4.1
      92.0       1.6
      93.0      15.5
      94.0       2.1
      95.0       2.2
      97.0       1.1
     105.0       1.6
     107.0       2.8
     109.0       1.9
     110.0       2.7
     111.0      29.6
     112.0       2.6
     121.0       6.4
     122.0       1.1
     123.0      11.5
     124.0       1.9
     136.0       2.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₈ O	0.05 ml : 0.5 ml CDCl₃
(R)-2-isopropenyl-5-methyl-4-hexen-1-ol

    Assign.     Shift(ppm)

      A             5.079
      B             4.918
      C             4.81
      D     *1      3.555
      E     *1      3.500
      F             2.275
      G     *2      2.10
      J     *2      2.03
      K             1.89
      L             1.70
      M             1.69
      N             1.608
     
     J(D,E)=-10.7HZ
     J(D,F)=5.3HZ
     J(E,F)=8.1HZ

     Hz     ppm     Int.

   2038.21   5.100     49
   2036.87   5.097     64
   2035.52   5.094     55
   2030.27   5.081    102
   2029.66   5.079    104
   2025.76   5.069     40
   2024.17   5.065     53
   2022.71   5.062     64
   2021.36   5.058     50
   1968.99   4.927     69
   1967.41   4.923    171
   1965.82   4.919    247
   1964.23   4.915    190
   1962.89   4.912     70
   1922.85   4.812    219
   1922.12   4.810    227
   1921.63   4.809    231
   1920.78   4.807    224
   1430.91   3.581     88
   1425.66   3.568    100
   1420.17   3.554    207
   1414.92   3.541    202
   1406.13   3.519    225
   1398.07   3.499    226
   1395.51   3.492    105
   1387.45   3.472    105
    918.58   2.299     36
    916.38   2.293     76
    911.13   2.280     80
    908.94   2.275     91
    903.69   2.262     83
    901.25   2.256     46
    896.00   2.242     38
    850.46   2.129     41
    843.14   2.110     75
    835.82   2.092     99
    828.00   2.072     58
    826.42   2.068     56
    825.20   2.065     59
    818.24   2.048     86
    817.50   2.046     88
    810.67   2.029     67
    803.83   2.012     38
    803.47   2.011     38
    802.86   2.009     38
    678.34   1.698   1000
    677.49   1.696    974
    675.42   1.691    835
    674.32   1.688    859
    642.70   1.609    894

in CDCl3