反式-1,3,反式-1,4-對薄荷烷-3,8-二醇(3564-95-2)質(zhì)譜(MS)

產(chǎn)品名稱:反式-1,3,反式-1,4-對薄荷烷-3,8-二醇

CAS:3564-95-2

分子式:C10H20O2

分子量: 172.27

InChI:InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/s3

InChIKey: LMXFTMYMHGYJEI-JEQONRIINA-N

Smiles:C([C@@H]1CC[C@@H](C)C[C@@H]1O)(O)(C)C |&1:1,4,7,r|

Mass

MS-IW-6150          
(1alpha,3beta,4beta)-p-menthane-3,8-diol
C10H20O2            (Mass of molecular ion:    172)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       1.5
      27.0       2.9
      29.0       4.2
      31.0       3.7
      39.0       4.0
      41.0      12.9
      42.0       1.5
      43.0      31.7
      44.0       1.2
      45.0       1.0
      53.0       2.8
      54.0      23.5
      55.0      18.2
      56.0       4.5
      57.0       4.3
      58.0       1.2
      59.0      82.4
      60.0       3.0
      61.0       3.9
      66.0       1.4
      67.0      17.2
      68.0      19.4
      69.0      13.4
      70.0       3.2
      71.0       5.8
      72.0       1.4
      77.0      11.1
      79.0       2.9
      80.0       1.7
      81.0     100.0
      82.0       8.4
      83.0       3.6
      84.0       5.0
      85.0       1.7
      93.0       3.4
      94.0       1.6
      95.0      15.9
      96.0      87.4
      97.0      10.0
      98.0       3.8
     107.0       1.1
     109.0       3.7
     110.0       6.3
     111.0       7.8
     112.0       4.2
     121.0       8.0
     123.0       1.1
     136.0       4.7
     137.0       2.1
     139.0      11.5
     140.0       1.1
     154.0      11.9
     155.0       4.1
     157.0       4.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₂₀ O₂	0.038 g : 0.5 ml CDCl₃
(1alpha,3beta,4beta)-p-menthane-3,8-diol

    Assign.     Shift(ppm)

      A             4.400
      B             3.41
      C             3.14
      D             1.82
      E             1.80
      F             1.78
      G             1.71
      J             1.67
      K     *1      1.355
      L     *1      1.216
      M             1.15
      N             1.04
      P             0.92
      Q             0.872
     
     ASSIGNED BY C-H AND H-H COSY

     Hz     ppm     Int.

   1760.86   4.407     88
   1758.67   4.401    116
   1361.69   3.408    209
   1359.74   3.403    201
   1255.98   3.143    490
    740.23   1.853     32
    736.82   1.844     67
    734.38   1.838     88
    730.83   1.829     65
    728.52   1.823     46
    724.24   1.813    110
    721.80   1.807    144
    721.19   1.805    145
    720.21   1.803    147
    714.48   1.788     52
    713.62   1.786     52
    711.18   1.780     75
    707.89   1.772     73
    705.69   1.766     79
    693.36   1.735     55
    690.80   1.729     31
    689.94   1.727     38
    681.03   1.705     98
    677.73   1.696    102
    673.58   1.686     91
    669.56   1.676    120
    668.21   1.672     79
    666.26   1.668     80
    665.04   1.665     62
    541.63   1.356    988
    486.21   1.217   1000
    469.60   1.176     71
    467.29   1.170     73
    464.48   1.163     68
    462.52   1.158     66
    458.50   1.148     39
    457.40   1.145     45
    455.93   1.141     46
    455.08   1.139     48
    453.13   1.134     60
    450.93   1.129     55
    433.11   1.084     42
    431.40   1.080     37
    418.82   1.048     82
    417.11   1.044     62
    406.01   1.016     34
    403.93   1.011     30
    370.36   0.927     49
    364.99   0.914     46
    357.18   0.894     61
    351.68   0.880    636
    345.46   0.865    602

in CDCl3