3-methoxy-2-[(4-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 25972
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(OCc2ccc(cc2)C)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1ccc(cc1)C)C=O
• InChI: InChI=1S/C16H16O3/c1-12-6-8-13(9-7-12)11-19-16-14(10-17)4-3-5-15(16)18-2/h3-10H,11H2,1-2H3
• InChIKey: YQGOAKNOLJOAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-[(4-methylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-2-[(4-methylphenyl)methoxy]benzaldehyde
• Synonyms: 3-Methoxy-2-[(4-methylbenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 52803-64-2
• MDL Number: MFCD03422415
• PubChem SID: 160989279
• PubChem CID: 3765736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6083002
• LogD (pH = 7.4): 3.6083002
• Log P: 3.6083002
• Molar Refractivity: 75.2222 cm^3
• Polarizability: 28.614853 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false