3-(4-methylphenyl)cyclohexan-1-one

• ChemBase ID: 50324
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(c2ccc(cc2)C)CC(=O)CCC1
• Canonical SMILES: O=C1CCCC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C13H16O/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12/h5-8,12H,2-4,9H2,1H3
• InChIKey: FRQUGZXADTWFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)cyclohexan-1-one
• IUPAC Traditional name: 3-(4-methylphenyl)cyclohexan-1-one
• Synonyms: 3-(4-Methylphenyl)cyclohexanone

Database IDs

• MDL Number: MFCD13562928
• PubChem SID: 162055087
• PubChem CID: 11275489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4224386
• LogD (pH = 7.4): 3.4224386
• Log P: 3.4224386
• Molar Refractivity: 57.9322 cm^3
• Polarizability: 22.504751 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false