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

• ChemBase ID: 26045
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(OCc2cc(ccc2)C)c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OCc1cccc(c1)C)OC
• InChI: InChI=1S/C16H16O3/c1-12-4-3-5-14(8-12)11-19-16-9-13(10-17)6-7-15(16)18-2/h3-10H,11H2,1-2H3
• InChIKey: ZZMWKNVFFAVZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667412-91-1
• MDL Number: MFCD03422463
• PubChem SID: 160989352
• PubChem CID: 3859462

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: 28.61233 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