3564-98-5

反式-对薄荷烷-3,8-二醇(3564-98-5)质谱(MS)

产品名称:反式-对薄荷烷-3,8-二醇

CAS:3564-98-5

分子式:C10H20O2

分子量: 172.26

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-ALTNPLPDNA-N

Smiles:C(O)(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O |&1:4,7,10,r|

Mass

MS-IW-6153          
(1alpha,3alpha,4beta)-p-menthane-3,8-diol
C10H20O2            (Mass of molecular ion:    172)

   Source Temperature: 110 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       1.7
      27.0       3.0
      29.0       4.2
      31.0       3.8
      39.0       4.0
      41.0      12.9
      42.0       1.6
      43.0      31.3
      44.0       1.2
      45.0       1.0
      53.0       3.0
      54.0      26.4
      55.0      18.6
      56.0       3.9
      57.0       4.0
      58.0       1.0
      59.0      95.2
      60.0       3.6
      61.0       1.6
      66.0       1.3
      67.0      17.2
      68.0      19.1
      69.0      11.5
      70.0       2.5
      71.0       5.3
      77.0      13.3
      79.0       2.8
      80.0       1.6
      81.0     100.0
      82.0       7.9
      83.0       2.7
      84.0       3.1
      85.0       1.2
      93.0       3.2
      94.0       1.5
      95.0      14.7
      96.0      85.8
      97.0       8.7
      98.0       2.2
     109.0       3.0
     110.0       3.6
     111.0       4.3
     112.0       2.3
     121.0       5.8
     136.0       2.6
     137.0       2.7
     139.0      11.8
     140.0       1.2
     154.0       4.2
     155.0       3.4
     157.0       5.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₂₀ O₂	0.040 g : 0.5 ml CDCl₃
(1alpha,3alpha,4beta)-p-menthane-3,8-diol

    Assign.     Shift(ppm)

      A     *1      4.60
      B     *1      4.37
      C             3.709
      D             1.934
      E             1.69
      F             1.65
      G             1.44
      J             1.39
      K             1.212
      L             1.046
      M             0.92
      N             0.916
      P             0.91
     
     ASSIGNED BY H-H COSY

     Hz     ppm     Int.

   1484.38   3.715     30
   1480.35   3.705     30
    670.90   1.679     38
    667.48   1.671     30
    484.62   1.213   1000
    422.85   1.059     37
    421.75   1.056     54
    410.89   1.029     49
    369.26   0.924    349
    365.23   0.914     57
    362.79   0.908    309
    359.74   0.901     62

in CDCl3