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

• ChemBase ID: 307851
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: c1(c(cc(cc1CC=C)C=O)OC)OCCCC
• Canonical SMILES: CCCCOc1c(CC=C)cc(cc1OC)C=O
• InChI: InChI=1S/C15H20O3/c1-4-6-8-18-15-13(7-5-2)9-12(11-16)10-14(15)17-3/h5,9-11H,2,4,6-8H2,1,3H3
• InChIKey: DUUDAGLUGZXHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128139-63-9
• MDL Number: MFCD08691694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7928753
• LogD (pH = 7.4): 3.7928753
• Log P: 3.7928753
• Molar Refractivity: 73.7293 cm^3
• Polarizability: 28.06217 Å^3
• Polar Surface Area: 35.53 Å^2