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

• ChemBase ID: 26071
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(c(OCc2cc(ccc2)C)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1cccc(c1)C
• InChI: InChI=1S/C16H16O3/c1-12-4-3-5-14(8-12)11-19-15-7-6-13(10-17)9-16(15)18-2/h3-10H,11H2,1-2H3
• InChIKey: JUMMOXLFMSQFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 292173-01-4
• MDL Number: MFCD01963559
• PubChem SID: 160989378
• PubChem CID: 759796

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: 28.612339 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