4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzaldehyde

• ChemBase ID: 233436
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(cc(c(cc1)C)C)C(=O)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H16O3/c1-12-3-6-15(9-13(12)2)17(19)11-20-16-7-4-14(10-18)5-8-16/h3-10H,11H2,1-2H3
• InChIKey: VPCUWABIHJIBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzaldehyde
• Synonyms: 4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD03361599
• PubChem SID: 164289346
• PubChem CID: 2376514

CALCULATED PROPERTIES

• Acid pKa: 16.850908
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.787142
• LogD (pH = 7.4): 3.787142
• Log P: 3.787142
• Molar Refractivity: 79.0893 cm^3
• Polarizability: 29.75319 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.685

Product Information

• Purity: 95%