trans-1,4-Cyclohexanediol

C₆H₁₂O₂CAS 6995-79-5116.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₂O₂
Molar mass: 116.16 g/mol
Exact mass: 116.0837 Da
Melting point: 143 °C
logP: 0.28Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0
Stereocentres: r, rin SMILES atom order

Identifiers

CAS number

6995-79-5

SMILES

O[C@H]1CC[C@H](O)CC1

InChIKey

VKONPUDBRVKQLM-IZLXSQMJNA-N

InChI

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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

1,4-Cyclohexanediol, trans-
trans-1,4-Dihydroxycyclohexane

Work with trans-1,4-Cyclohexanediol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cyclopropanol16545-68-9100 % similar 1,4-Cyclohexanediol556-48-9100 % similar [1,1′-Bicyclohexyl]-4,4′-diol20601-38-175 % similar Cyclobutanol2919-23-567 % similar Cyclohexanol108-93-062 % similar Cyclododecanol1724-39-662 % similar Cycloheptanol502-41-062 % similar Cyclooctanol696-71-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2

Elsewhere

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