1,4-Cyclohexanedione
Properties
- Molecular formula
- C6H8O2
- Molar mass
- 112.13 g/mol
- Exact mass
- 112.0524 Da
- Density
- 0.9165 g/mL (at 20 °C)
- Melting point
- 78 °C
- Boiling point
- 212–213 °C
- logP
- 0.70Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H315 Causes skin irritation28.6% of notifiers
- H319 Causes serious eye irritation28.6% of notifiers
- H335 May cause respiratory irritation28.6% of notifiers
Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
637-88-7SMILES
O=C1CCC(=O)CC1InChIKey
DCZFGQYXRKMVFG-UHFFFAOYSA-NInChI
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Tetrahydroquinone
- 1,4-Dioxocyclohexane
- 1,4-Cyclohexadione
- NSC 7192
- Cyclohexan-1,4-dione
Reactions
Work with 1,4-Cyclohexanedione
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
Similar compounds
Cyclobutanone1191-95-367 % similar
Cyclopentanone120-92-367 % similar
1,3-Cyclopentanedione3859-41-467 % similar
Cyclohexanone108-94-162 % similar
Cyclodecanone1502-06-362 % similar
Cycloheptanone502-42-162 % similar
Cyclooctanone502-49-862 % similar
Cyclopentadecanone502-72-762 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.