1,2-Cyclohexanedione
Properties
- Molecular formula
- C6H8O2
- Molar mass
- 112.13 g/mol
- Exact mass
- 112.0524 Da
- Density
- 1.1305 g/mL (at 20 °C)
- Melting point
- 40 °C
- Boiling point
- 194 °C
- logP
- 0.70Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed75% of notifiers
- H315 Causes skin irritation75% of notifiers
- H319 Causes serious eye irritation75% of notifiers
- H335 May cause respiratory irritation75% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
765-87-7SMILES
O=C1CCCCC1=OInChIKey
OILAIQUEIWYQPH-UHFFFAOYSA-NInChI
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- 1,2-Dioxocyclohexane
- NSC 32950
- NSC 627435
Work with 1,2-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
1,2-Cyclobutanedione33689-28-067 % similar
Cyclopentanone120-92-347 % similar
Cyclohexanone108-94-144 % similar
Cyclodecanone1502-06-344 % similar
Cycloheptanone502-42-144 % similar
Cyclooctanone502-49-844 % similar
Cyclopentadecanone502-72-744 % similar
Cyclododecanone830-13-744 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.