4-{[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy}benzaldehyde

• ChemBase ID: 311939
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: C(=O)(C(Oc1ccc(C=O)cc1)C)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(cc1)OC(C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H16O3/c1-12-3-7-15(8-4-12)17(19)13(2)20-16-9-5-14(11-18)6-10-16/h3-11,13H,1-2H3
• InChIKey: TVIQMFUFYVSKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy}benzaldehyde
• IUPAC Traditional name: 4-{[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy}benzaldehyde
• Synonyms: 4-[1-methyl-2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde

Database IDs

• CAS Number: 884497-69-2
• MDL Number: MFCD03361607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.842485
• LogD (pH = 7.4): 3.842485
• Log P: 3.842485
• Molar Refractivity: 78.542 cm^3
• Polarizability: 29.830805 Å^3
• Polar Surface Area: 43.37 Å^2