5-acetyl-2-methoxybenzaldehyde

• ChemBase ID: 125363
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: CC(=O)c1cc(c(cc1)OC)C=O
• Canonical SMILES: O=Cc1cc(ccc1OC)C(=O)C
• InChI: InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3
• InChIKey: WGQVKYPDHREEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-methoxybenzaldehyde
• IUPAC Traditional name: 3-acetyl-6-methoxybenzaldehyde
• Synonyms: 3-Acetyl-6-methoxybenzaldehyde

Database IDs

• CAS Number: 531-99-7
• PubChem SID: 162219713
• PubChem CID: 288758
• Chemspider ID: 254697
• Wikipedia Title: 3-Acetyl-6-methoxybenzaldehyde

CALCULATED PROPERTIES

• Acid pKa: 16.125057
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0857245
• LogD (pH = 7.4): 1.0857244
• Log P: 1.0857245
• Molar Refractivity: 49.508 cm^3
• Polarizability: 18.484173 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 333°C
• Density: 1.137 g/mL