2-methoxycyclohexan-1-one

• ChemBase ID: 145780
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: COC1CCCCC1=O
• Canonical SMILES: COC1CCCCC1=O
• InChI: InChI=1S/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
• InChIKey: JYJURPHZXCLFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxycyclohexan-1-one
• IUPAC Traditional name: 2-methoxycyclohexan-1-one
• Synonyms: 2-Methoxycyclohexanone; 2-methoxycyclohexan-1-one; 2-甲氧基环己酮

Database IDs

• CAS Number: 7429-44-9
• EC Number: 231-071-8
• MDL Number: MFCD00009610
• PubChem SID: 162239982; 24853624
• PubChem CID: 110998

CALCULATED PROPERTIES

• Acid pKa: 19.192198
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2602549
• LogD (pH = 7.4): 1.2602549
• Log P: 1.2602549
• Molar Refractivity: 34.4908 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 180°C
• Boiling Point: 185 °C/750 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)
• Hydrophobicity(logP): 0.525

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3OC6H9(=O)

DETAILS

Sigma Aldrich - 227331

Packaging
10, 50 g in glass bottle