1460-57-7

1,2-环己二醇，顺反混合物(1460-57-7)质谱(MS)

产品名称:1,2-环己二醇，顺反混合物

CAS:1460-57-7

分子式:C6H12O2

分子量: 116.16

InChI:InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/s3

InChIKey: PFURGBBHAOXLIO-FJGCHTOXNA-N

Smiles:[C@@H]1(O)CCCC[C@H]1O |&1:0,6,r|

Mass

MS-NW-2259          
trans-1,2-cyclohexanediol
C6H12O2             (Mass of molecular ion:    116)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       2.3
      17.0       2.1
      18.0      10.0
      19.0       1.9
      26.0       2.1
      27.0      16.3
      28.0       3.7
      29.0      12.3
      30.0       1.1
      31.0      10.9
      32.0       1.0
      38.0       1.6
      39.0      16.2
      40.0       3.6
      41.0      41.4
      42.0      30.7
      43.0      17.9
      44.0      32.1
      45.0       5.3
      47.0       1.7
      50.0       1.2
      51.0       1.8
      53.0       3.7
      54.0      10.8
      55.0      15.6
      56.0      10.5
      57.0      76.8
      58.0       4.3
      60.0       1.9
      65.0       1.3
      67.0       8.2
      68.0       4.5
      69.0      24.8
      70.0     100.0
      71.0       6.3
      72.0       1.8
      73.0       1.7
      74.0       1.4
      77.0       1.6
      79.0       5.0
      80.0      10.6
      81.0       2.2
      83.0      29.8
      84.0       1.9
      96.0       1.3
      97.0       7.7
      98.0      31.9
      99.0       2.2
     116.0       9.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₂	0.041 g : 0.5 ml CDCl₃
trans-1,2-cyclohexanediol

    Assign.     Shift(ppm)

      A             3.91
      B             3.33
      C             1.95
      D             1.69
      E          1.56 to 1.00
     
     THE SHIFT VALUES WERE OBTAINED AT 400MHZ.

     Hz     ppm     Int.

    367.63   4.105   1000
    298.50   3.333    287
    173.63   1.939    284
    151.19   1.689    293
    110.75   1.237    523

in CDCl3

KBr disc

nujol mull

4880 A,200 M,powder

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