3,5-dimethyl-4-[(2-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 275505
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: c1(c(cc(cc1C)C=O)C)OCc1c(C)cccc1
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCc1ccccc1C
• InChI: InChI=1S/C17H18O2/c1-12-6-4-5-7-16(12)11-19-17-13(2)8-15(10-18)9-14(17)3/h4-10H,11H2,1-3H3
• InChIKey: CKVOMWJCRSXXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[(2-methylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3,5-dimethyl-4-[(2-methylphenyl)methoxy]benzaldehyde
• Synonyms: 3,5-dimethyl-4-[(2-methylphenyl)methoxy]benzaldehyde

Database IDs

• MDL Number: MFCD12461641
• PubChem SID: 164331415
• PubChem CID: 28825729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7928143
• LogD (pH = 7.4): 4.7928143
• Log P: 4.7928143
• Molar Refractivity: 78.8414 cm^3
• Polarizability: 29.642296 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.994

Product Information

• Purity: 95%