3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde

• ChemBase ID: 312641
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1(c(ccc(c1)C=O)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC=C(C)C
• InChI: InChI=1S/C13H16O3/c1-10(2)6-7-16-12-5-4-11(9-14)8-13(12)15-3/h4-6,8-9H,7H2,1-3H3
• InChIKey: GELQTZLDJBOCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
• Synonyms: 3-methoxy-4-[(3-methyl-2-buten-1-yl)oxy]benzaldehyde

Database IDs

• CAS Number: 39953-41-8
• MDL Number: MFCD08691988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7316518
• LogD (pH = 7.4): 2.7316518
• Log P: 2.7316518
• Molar Refractivity: 64.6866 cm^3
• Polarizability: 24.380472 Å^3
• Polar Surface Area: 35.53 Å^2