2-acetylcyclohexan-1-one

• ChemBase ID: 122893
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(C(=O)CCCC1)C(=O)C
• Canonical SMILES: O=C1CCCCC1C(=O)C
• InChI: InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3
• InChIKey: OEKATORRSPXJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylcyclohexan-1-one
• IUPAC Traditional name: 2-acetylcyclohexan-1-one
• Synonyms: 2-Acetylcyclohexanone; 2-acetylcyclohexanone; 2-乙酰基环己酮

Database IDs

• CAS Number: 874-23-7
• EC Number: 212-858-5
• MDL Number: MFCD00001633
• Beilstein Number: 1858621
• PubChem SID: 24850652; 162217246
• PubChem CID: 13400

CALCULATED PROPERTIES

• Acid pKa: 8.021404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5512037
• LogD (pH = 7.4): 1.4602147
• Log P: 1.5524987
• Molar Refractivity: 38.0902 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112 °C/18 mmHg(lit.); 111-112°C/18mm
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 1.063; 1.078 g/mL at 25 °C(lit.)
• Refractive Index: 1.5110; n20/D 1.509(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3COC6H9(=O)

DETAILS

Sigma Aldrich - 179760

Packaging
5, 25 g in glass bottle

REFERENCES

• For conversion to the ɑ?-unsaturated diketone by selenoxide elimination, see Phenylselenenyl chloride, A12751.