4-phenoxybutan-2-one

• ChemBase ID: 235801
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(CCOc1ccccc1)C
• Canonical SMILES: CC(=O)CCOc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: ALFPDALHWCBVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybutan-2-one
• IUPAC Traditional name: 4-phenoxybutan-2-one
• Synonyms: 4-phenoxybutan-2-one

Database IDs

• MDL Number: MFCD11190988
• PubChem SID: 164291711
• PubChem CID: 11744969

CALCULATED PROPERTIES

• Acid pKa: 18.741684
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8601961
• LogD (pH = 7.4): 1.8601961
• Log P: 1.8601961
• Molar Refractivity: 46.8563 cm^3
• Polarizability: 18.441875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%