4-Methylcyclohexanone
Properties
- Molecular formula
- C7H12O
- Molar mass
- 112.17 g/mol
- Exact mass
- 112.0888 Da
- Density
- 0.9132 g/mL (at 20 °C)
- Melting point
- −40.6 °C
- Boiling point
- 170 °C
- logP
- 1.77Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed99% of notifiers
- H314 Causes severe skin burns and eye damage49% of notifiers
- H318 Causes serious eye damage49% of notifiers
Aggregated from 96 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
589-92-4SMILES
CC1CCC(=O)CC1InChIKey
VGVHNLRUAMRIEW-UHFFFAOYSA-NInChI
InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Cyclohexanone, 4-methyl-
- 4-Methyl-1-cyclohexanone
- NSC 3816
Work with 4-Methylcyclohexanone
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
3-Methylcyclopentanone1757-42-271 % similar
4-Isopropylcyclohexanone5432-85-957 % similar
(RS)-3-Methylcyclohexanone591-24-252 % similar
4-Ethylcyclohexanone5441-51-050 % similar
(±)-Muscone541-91-348 % similar
4-Propylcyclohexanone40649-36-348 % similar
4-tert-Butylcyclohexanone98-53-348 % similar
4-Hydroxycyclohexanone13482-22-948 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.