5-(3-methoxyphenyl)cyclohexane-1,3-dione

• ChemBase ID: 59518
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(cccc(c1)C1CC(=O)CC(=O)C1)OC
• Canonical SMILES: COc1cccc(c1)C1CC(=O)CC(=O)C1
• InChI: InChI=1S/C13H14O3/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10/h2-4,7,10H,5-6,8H2,1H3
• InChIKey: AQUXWSRUHWNKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3-methoxyphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(3-Methoxyphenyl)cyclohexane-1,3-dione

Database IDs

• CAS Number: 27462-91-5
• MDL Number: MFCD20502486; MFCD06660538
• PubChem SID: 162064281
• PubChem CID: 4962136

CALCULATED PROPERTIES

• Acid pKa: 8.729922
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0838072
• LogD (pH = 7.4): 2.0642197
• Log P: 2.0840628
• Molar Refractivity: 60.0474 cm^3
• Polarizability: 23.311779 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.031

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%