1-[2-(benzyloxy)-4-methylphenyl]ethan-1-one

• ChemBase ID: 252647
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: c1(c(OCc2ccccc2)cc(cc1)C)C(=O)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1ccccc1)C(=O)C
• InChI: InChI=1S/C16H16O2/c1-12-8-9-15(13(2)17)16(10-12)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: CLKKXBAHOASWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)-4-methylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)-4-methylphenyl]ethanone
• Synonyms: 1-[2-(benzyloxy)-4-methylphenyl]ethanone

Database IDs

• CAS Number: 58110-89-7
• MDL Number: MFCD08444459
• PubChem SID: 164308557
• PubChem CID: 12418339

CALCULATED PROPERTIES

• Acid pKa: 15.765754
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6111166
• LogD (pH = 7.4): 3.6111166
• Log P: 3.6111166
• Molar Refractivity: 72.5778 cm^3
• Polarizability: 27.95493 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.068

Product Information

• Purity: 95%