1,4-Cyclohexanediol
Properties
- Molecular formula
- C6H12O2
- Molar mass
- 116.16 g/mol
- Exact mass
- 116.0837 Da
- Melting point
- 95 °C
- Boiling point
- 247–248 °C
- logP
- 0.28Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed98.3% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, P501
Identifiers
CAS number
556-48-9SMILES
OC1CCC(O)CC1InChIKey
VKONPUDBRVKQLM-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- Quinitol
- 1,4-Dihydroxycyclohexane
- NSC 5651
Work with 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Cyclopropanol16545-68-9100 % similar
[1,1′-Bicyclohexyl]-4,4′-diol20601-38-175 % similar
Cyclobutanol2919-23-567 % similar
Cyclopentanol96-41-367 % 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.