BETA-RHODINOL(7540-51-4) MS

Product NameBETA-RHODINOL

CAS 7540-51-4

Molecular FormulaC10H20O

Molecular Weight156.27

InChIInChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

InChIKey QMVPMAAFGQKVCJ-JTQLQIEISA-N

SmilesC(O)C[C@@H](C)CC/C=C(/C)\C

Request For Quotation

Mass

MS-IW-9087          
(S)-(-)-3,7-dimethyl-6-octen-1-ol
C10H20O             (Mass of molecular ion:    156)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      17.0       2.8
      18.0      14.3
      27.0      15.6
      28.0       7.0
      29.0      15.8
      31.0       8.5
      39.0      19.4
      40.0       4.4
      41.0      90.9
      42.0       9.0
      43.0      23.3
      44.0       1.8
      45.0       2.7
      51.0       3.4
      52.0       1.9
      53.0      14.1
      54.0       6.3
      55.0      67.5
      56.0      30.3
      57.0      15.1
      58.0       1.4
      63.0       1.0
      65.0       4.1
      66.0       2.2
      67.0      69.9
      68.0      40.1
      69.0      92.6
      70.0      17.5
      71.0      22.1
      72.0       1.5
      77.0       6.3
      78.0       1.3
      79.0      11.1
      80.0       6.6
      81.0      93.9
      82.0      59.8
      83.0      17.1
      84.0       3.0
      85.0       3.0
      86.0       2.2
      91.0       5.3
      92.0       1.0
      93.0       6.7
      94.0       7.7
      95.0     100.0
      96.0      23.3
      97.0       2.9
      99.0       1.3
     105.0       1.5
     107.0       2.2
     109.0      25.9
     110.0       6.0
     111.0       1.7
     112.0       1.4
     119.0       3.2
     121.0       2.5
     123.0      37.4
     124.0       3.7
     134.0       1.3
     136.0       1.2
     137.0       1.0
     138.0      33.3
     139.0       4.1
     156.0       4.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₂₀ O	0.05 ml : 0.5 ml CDCl₃
(S)-(-)-3,7-dimethyl-6-octen-1-ol

    Assign.     Shift(ppm)

      A             5.098
      B     *1      3.68
      C     *1      3.63
      D             2.10
      E             1.987
      F             1.681
      G     *2      1.61
      J             1.603
      K             1.55
      L     *3      1.38
      M     *2      1.33
      N     *3      1.177
      P             0.904
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   1473.39   3.687    153
   1470.46   3.680     86
   1467.65   3.673    207
   1465.94   3.669    247
   1459.84   3.653    246
   1459.11   3.651    222
   1458.50   3.650    226
   1451.66   3.633    184
    837.89   2.097    105
    672.36   1.683    854
    671.14   1.680    830
    660.64   1.654     58
    655.27   1.640     66
    653.69   1.636     67
    653.08   1.635     63
    647.71   1.621    119
    646.00   1.617     85
    640.87   1.604   1000
    635.50   1.591    179
    631.35   1.580     86
    628.66   1.574    143
    622.31   1.558    101
    615.84   1.541     73
    614.87   1.539     66
    567.87   1.421     57
    561.77   1.406     52
    560.18   1.402    104
    554.81   1.389    132
    552.86   1.384     93
    548.95   1.374    114
    547.36   1.370    138
    545.41   1.365     69
    543.33   1.360     75
    541.63   1.356    147
    540.16   1.352     96
    539.06   1.349     77
    536.50   1.343     81
    535.16   1.340     91
    533.69   1.336     67
    532.10   1.332     82
    529.91   1.326     77
    527.95   1.322     85
    526.98   1.319     73
    525.63   1.316     67
    520.39   1.303     54
    487.30   1.220     56
    481.20   1.205     64
    479.61   1.201     70
    477.91   1.196     67
    473.63   1.186     90
    471.80   1.181     70
    470.34   1.177     74
    468.02   1.172     52
    466.31   1.167     55
    464.36   1.162     88
    460.33   1.152     47
    458.50   1.148     44
    456.91   1.144     46
    364.50   0.913    971
    357.91   0.896    934
    352.17   0.882     43

in CDCl3