3-(4-methoxyphenyl)butan-2-one

• ChemBase ID: 285569
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(C(=O)C)C
• InChI: InChI=1S/C11H14O2/c1-8(9(2)12)10-4-6-11(13-3)7-5-10/h4-8H,1-3H3
• InChIKey: OWMXLURRBPTXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)butan-2-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)butan-2-one
• Synonyms: 3-(4-methoxyphenyl)butan-2-one

Database IDs

• MDL Number: MFCD21602558
• PubChem SID: 180671100
• PubChem CID: 316794

CALCULATED PROPERTIES

• Acid pKa: 16.280943
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3259346
• LogD (pH = 7.4): 2.3259346
• Log P: 2.3259346
• Molar Refractivity: 51.9544 cm^3
• Polarizability: 20.281017 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%