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

• ChemBase ID: 42568
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(c(OCc2ccc(cc2)OC)ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1)COc1ccc(cc1OC)C=O
• InChI: InChI=1S/C16H16O4/c1-18-14-6-3-12(4-7-14)11-20-15-8-5-13(10-17)9-16(15)19-2/h3-10H,11H2,1-2H3
• InChIKey: GBRMICJGUFLYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde
• Synonyms: 3-methoxy-4-[(4-methoxybenzyl)oxy]benzenecarbaldehyde; 3-Methoxy-4-[(4-methoxybenzyl)oxy]-benzenecarbaldehyde

Database IDs

• CAS Number: 129047-38-7
• MDL Number: MFCD00202691
• PubChem SID: 162047331
• PubChem CID: 2764492

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9372075
• LogD (pH = 7.4): 2.9372075
• Log P: 2.9372075
• Molar Refractivity: 76.6442 cm^3
• Polarizability: 29.364191 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%