3-[4-(4-methylphenyl)phenoxy]butan-2-one

• ChemBase ID: 311846
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: O(C(C(=O)C)C)c1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: CC(=O)C(Oc1ccc(cc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H18O2/c1-12-4-6-15(7-5-12)16-8-10-17(11-9-16)19-14(3)13(2)18/h4-11,14H,1-3H3
• InChIKey: USGMPPFPANVKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylphenyl)phenoxy]butan-2-one
• IUPAC Traditional name: 3-[4-(4-methylphenyl)phenoxy]butan-2-one
• Synonyms: 3-[(4'-methylbiphenyl-4-yl)oxy]butan-2-one

Database IDs

• CAS Number: 449737-08-0
• MDL Number: MFCD02969035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3525944
• LogD (pH = 7.4): 4.3525944
• Log P: 4.3525944
• Molar Refractivity: 76.8282 cm^3
• Polarizability: 31.224371 Å^3
• Polar Surface Area: 26.3 Å^2