4-Ethylcyclohexanone
Properties
- Molecular formula
- C8H14O
- Molar mass
- 126.20 g/mol
- Exact mass
- 126.1045 Da
- Density
- 0.913 g/mL (at 20 °C)
- Melting point
- 87–88 °C
- Boiling point
- 193 °C
- logP
- 2.16Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H227 Combustible liquid33.3% of notifiers
- H315 Causes skin irritation100% of notifiers
- H317 May cause an allergic skin reaction33.3% of notifiers
- H319 Causes serious eye irritation66.7% of notifiers
- H335 May cause respiratory irritation33.3% of notifiers
- H412 Harmful to aquatic life with long lasting effects33.3% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501
Identifiers
CAS number
5441-51-0SMILES
CCC1CCC(=O)CC1InChIKey
OKSDJGWHKXFVME-UHFFFAOYSA-NInChI
InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- Cyclohexanone, 4-ethyl-
- NSC 21120
Work with 4-Ethylcyclohexanone
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
4-(4-Ethylcyclohexyl)cyclohexanone150763-13-675 % similar
4-Propylcyclohexanone40649-36-363 % similar
4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone117923-32-760 % similar
4-Pentylcyclohexanone61203-83-656 % similar
trans-4-[2-(4-Pentylcyclohexyl)ethyl]cyclohexanone121040-08-254 % similar
4-(Hydroxymethyl)cyclohexan-1-one38580-68-652 % similar
4-Methylcyclohexanone589-92-450 % similar
Ethyl 2-(4-oxocyclohexyl)acetate58012-34-348 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.