3-ethoxy-4-methoxy-5-(prop-2-en-1-yl)benzaldehyde

• ChemBase ID: 311544
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1(c(cc(cc1CC=C)C=O)OCC)OC
• Canonical SMILES: CCOc1cc(C=O)cc(c1OC)CC=C
• InChI: InChI=1S/C13H16O3/c1-4-6-11-7-10(9-14)8-12(16-5-2)13(11)15-3/h4,7-9H,1,5-6H2,2-3H3
• InChIKey: CRALELCIWHSMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-methoxy-5-(prop-2-en-1-yl)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-methoxy-5-(prop-2-en-1-yl)benzaldehyde
• Synonyms: 3-allyl-5-ethoxy-4-methoxybenzaldehyde

Database IDs

• CAS Number: 872183-40-9
• MDL Number: MFCD02629581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8257842
• LogD (pH = 7.4): 2.8257842
• Log P: 2.8257842
• Molar Refractivity: 64.6043 cm^3
• Polarizability: 24.377604 Å^3
• Polar Surface Area: 35.53 Å^2