1-cyclohexylethan-1-one

• ChemBase ID: 78542
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=C(C1CCCCC1)C
• Canonical SMILES: CC(=O)C1CCCCC1
• InChI: InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3
• InChIKey: RIFKADJTWUGDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylethan-1-one
• IUPAC Traditional name: ethanone, 1-cyclohexyl-
• Synonyms: Cyclohexyl methyl ketone; 1-Cyclohexylethan-1-one; 1-Acetylcyclohexane; CYCLOHEXYL METHYL KETONE; Acetylcyclohexane; Hexahydroacetophenone; Cyclohexyl methyl ketone; 1-Cyclohexylethan-1-one; 甲基酮环己酯

Database IDs

• CAS Number: 823-76-7
• EC Number: 212-517-0
• MDL Number: MFCD00040418
• Beilstein Number: 507229
• PubChem SID: 162043305
• PubChem CID: 13207

CALCULATED PROPERTIES

• Acid pKa: 19.477036
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.219782
• LogD (pH = 7.4): 2.219782
• Log P: 2.219782
• Molar Refractivity: 37.397 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34°C; -34°C
• Boiling Point: 181-183°C; 181-183°C
• Flash Point: 66°C; 66°C(151°F)
• Density: 0.917
• Refractive Index: 1.4520

Safety Information

• Storage Warning: Irritant
• RTECS: KM5638850
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05204902

MP Biomedicals Rare Chemical collection

REFERENCES

• Monobromination of unsymmetrical ketones at the less-substituted carbon atom in methanol gives results which parallel the bromination of the corresponding acetal, and in this case results in exclusive reaction at the methyl group: Org. Synth. Coll., 6, 193 (1988).