2-Ethylcyclohexanone

HCID 20474CAS 4423-94-3

Substructure search Find similar structures

Basic information

Standard SMILES: CCC1CCCCC1=O
InChIKey: WKYYYUWKFPFVEY-UHFFFAOYSA-N
Molecular formula: C8H14O
Average molar mass: 126.2 g/mol
Monoisotopic mass: 126.10446507

Names & identifiers

Preferred name: 2-Ethylcyclohexanone
IUPAC: 2-ethylcyclohexan-1-one
English name: 2-Ethylcyclohexanone
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

2-ETHYLCYCLOHEXANONE4423-94-3HJD3AJZ2U4NSC-163961DTXSID101017021RefChem:869572-Ethylcyclohexanone, (A+-)-DTXCID508352832-ethylcyclohexan-1-oneCyclohexanone, 2-ethyl-MFCD00066306NSC163961

Show more names

2-Ethyl-cyclohexanone2-ethyl-cyclohexan-1-one2-Ethylcyclohexanone ,97%(+/-)-2-EthylcyclohexanoneSCHEMBL200410CHEMBL330114SCHEMBL6587175SCHEMBL27558685

Database identifiers

CAS: 4423-94-3
PubChem CID: 20474
DTXSID: DTXSID101017021
ChEMBL: CHEMBL330114
UNII: HJD3AJZ2U4
EC Number: 963-705-0
Nikkaji: J87.283K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 107

Physicochemical properties

Melting point: 110 · 110-112 °C(Solv: benzene (71-43-2); ligroine (8032-32-4)(1:1))
Boiling point: 67 °C · 67 °C(Press: 13 Torr)
Density: 0.9224 g/cm3 · 0.9224 g/cm3(Temp: 16 °C)
storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
Water Solubility: Soluble in alcohol. Insoluble in water.
LogP: 1.866 · 1.866 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 23 · 23-24/25

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Ethylcyclohexanone is used as a pharmaceutical intermediate. 2-Methyl and 2-ethyl derivatives of cyclohexanone were allowed to react with deuterium in tBuOD using platinum group metals as catalysts to study the substituent effects in heterogeneous catalysis.