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

• ChemBase ID: 26089
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(c(OCc2c(C)cccc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccccc1C
• InChI: InChI=1S/C17H18O3/c1-3-19-17-10-14(11-18)8-9-16(17)20-12-15-7-5-4-6-13(15)2/h4-11H,3,12H2,1-2H3
• InChIKey: KEMWVNNQUJCALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 381680-28-0
• MDL Number: MFCD02647955
• PubChem SID: 160989396
• PubChem CID: 735472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9651082
• LogD (pH = 7.4): 3.9651082
• Log P: 3.9651082
• Molar Refractivity: 79.9708 cm^3
• Polarizability: 30.455933 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false