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

• ChemBase ID: 311826
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: O(C(C(=O)C)C)c1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(C(=O)C)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H16O2/c1-12(17)13(2)18-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,1-2H3
• InChIKey: QSPCNJJIWKLTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenoxy)butan-2-one
• IUPAC Traditional name: 3-(4-phenylphenoxy)butan-2-one
• Synonyms: 3-(biphenyl-4-yloxy)butan-2-one

Database IDs

• CAS Number: 28089-74-9
• MDL Number: MFCD02969028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.839173
• LogD (pH = 7.4): 3.839173
• Log P: 3.839173
• Molar Refractivity: 71.787 cm^3
• Polarizability: 29.460207 Å^3
• Polar Surface Area: 26.3 Å^2