TRANS-1,2-CYCLOHEXANEDIOL(1460-57-7) MS
Product NameTRANS-1,2-CYCLOHEXANEDIOL
CAS1460-57-7
Molecular FormulaC6H12O2
Molecular Weight116.16
InChIInChI=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|
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MassMS-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
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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
