106-24-1

香葉醇(106-24-1)質譜(MS)

產品名稱:香葉醇

CAS:106-24-1

分子式:C10H18O

分子量: 154.25

InChI:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N

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

Mass

MS-NW-0577          
geraniol
C10H18O             (Mass of molecular ion:    154)

   Source Temperature: 280 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      18.0       5.2
      27.0       8.6
      28.0       1.5
      29.0       9.2
      31.0       1.7
      39.0      11.0
      40.0       2.5
      41.0      67.9
      42.0       3.7
      43.0       5.6
      51.0       2.1
      52.0       1.0
      53.0       7.9
      54.0       1.1
      55.0       8.0
      56.0       2.1
      57.0       3.3
      59.0       2.5
      65.0       1.9
      67.0      10.0
      68.0      19.3
      69.0     100.0
      70.0       7.5
      71.0       5.6
      77.0       5.0
      79.0       6.5
      80.0       7.7
      81.0       6.4
      82.0       2.3
      83.0       2.5
      84.0       6.3
      85.0       1.7
      91.0       5.4
      92.0       5.8
      93.0      30.3
      94.0       4.6
      95.0       2.7
      96.0       2.3
      97.0       1.3
     105.0       3.0
     107.0       2.8
     109.0       1.3
     110.0       1.0
     111.0       4.8
     119.0       1.5
     121.0       7.1
     123.0       8.1
     136.0       4.6
     139.0       1.4
     154.0       1.6
     161.0       2.0

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₈ O	0.04 ml : 0.5 ml CDCl₃
geraniol

    Assign.     Shift(ppm)

      A             5.41
      B             5.09
      C             4.144
      D          2.23 to 1.95
      E             1.68
      F             1.61
      G             1.57

     Hz     ppm     Int.

    492.44   5.499     31
    491.06   5.484     34
    485.38   5.420     69
    484.44   5.410     68
    484.00   5.405     67
    478.69   5.345     41
    477.31   5.330     43
    461.81   5.157     30
    460.25   5.140     33
    459.44   5.130     38
    459.31   5.129     38
    457.94   5.114     57
    456.50   5.098     71
    455.06   5.082     64
    453.63   5.066     43
    451.69   5.044     30
    449.94   5.024     34
    374.69   4.184    226
    374.13   4.178    230
    367.75   4.107    201
    367.31   4.102    203
    192.69   2.152     34
    191.38   2.137     40
    183.38   2.048    441
    150.69   1.683   1000
    150.19   1.677    961
    149.38   1.668    820
    144.19   1.610    537
    143.25   1.600    539
    140.38   1.568    194

¹H NMR	399.65 MHz
C₁₀ H₁₈ O	0.05 ml : 0.5 ml CDCl₃
geraniol

    Assign.     Shift(ppm)

      A             5.404
      B             5.097
      C             4.134
      D             2.16
      E             2.101
      F             2.031
      G             1.683
      J             1.669
      K             1.603
     
     ASSINED BY H-H COSY.

     Hz     ppm     Int.

   2168.58   5.427     58
   2167.36   5.424     91
   2166.14   5.421     92
   2164.79   5.417     64
   2161.74   5.410    107
   2160.52   5.407    171
   2159.18   5.403    168
   2157.84   5.400     99
   2156.49   5.396     46
   2154.91   5.392     58
   2153.56   5.389     87
   2152.34   5.386     85
   2151.00   5.383     48
   2045.29   5.118     65
   2043.82   5.115     80
   2042.60   5.111     72
   2041.02   5.108     63
   2039.92   5.105     79
   2038.57   5.101    125
   2037.23   5.098    146
   2035.77   5.094    115
   2034.42   5.091     69
   2033.08   5.088     54
   2031.62   5.084     70
   2030.27   5.081     80
   2028.81   5.077     60
   2027.47   5.074     30
   1656.01   4.144    418
   1655.40   4.143    400
   1649.17   4.127    388
   1648.56   4.126    374
    864.38   2.163    124
    851.81   2.132     74
    851.07   2.130     71
    849.85   2.127     64
    844.97   2.115    158
    844.12   2.113    150
    841.55   2.106    124
    838.01   2.097    191
    837.16   2.095    191
    836.06   2.092    179
    829.96   2.077    140
    816.77   2.044    249
    811.28   2.030    161
    808.72   2.024    198
    801.88   2.007     84
    672.73   1.684    997
    671.75   1.681    926
    667.60   1.671   1000
    656.13   1.642     33
    655.27   1.640     34
    641.24   1.605    941

in CDCl3