1-(4-phenoxyphenyl)butan-1-one

• ChemBase ID: 262393
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: C(=O)(c1ccc(Oc2ccccc2)cc1)CCC
• Canonical SMILES: CCCC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C16H16O2/c1-2-6-16(17)13-9-11-15(12-10-13)18-14-7-4-3-5-8-14/h3-5,7-12H,2,6H2,1H3
• InChIKey: XCJIHEHGZAKACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)butan-1-one
• IUPAC Traditional name: 1-(4-phenoxyphenyl)butan-1-one
• Synonyms: 1-(4-phenoxyphenyl)butan-1-one

Database IDs

• MDL Number: MFCD11544941
• PubChem SID: 164318303
• PubChem CID: 13391940

CALCULATED PROPERTIES

• Acid pKa: 17.444893
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1762853
• LogD (pH = 7.4): 4.1762853
• Log P: 4.1762853
• Molar Refractivity: 71.9295 cm^3
• Polarizability: 28.094564 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.737

Product Information

• Purity: 95%