4-(benzyloxy)-3-ethoxybenzaldehyde

• ChemBase ID: 9908
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1cc(cc(c1OCc1ccccc1)OCC)C=O
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C16H16O3/c1-2-18-16-10-14(11-17)8-9-15(16)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
• InChIKey: NCOFQZRLIYPMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3-ethoxybenzaldehyde
• Synonyms: 4-Benzyloxy-3-ethoxybenzaldehyde

Database IDs

• CAS Number: 60186-33-6
• MDL Number: MFCD00615145
• PubChem SID: 160973215
• PubChem CID: 561364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4516866
• LogD (pH = 7.4): 3.4516866
• Log P: 3.4516866
• Molar Refractivity: 74.9296 cm^3
• Polarizability: 28.690313 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%