2-(3,4-diethoxyphenyl)-2-oxoacetaldehyde

• ChemBase ID: 312125
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(cc(c(cc1)OCC)OCC)C(=O)C=O
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)C=O
• InChI: InChI=1S/C12H14O4/c1-3-15-11-6-5-9(10(14)8-13)7-12(11)16-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: FQBWYMCPVZDSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-diethoxyphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(3,4-diethoxyphenyl)-2-oxoacetaldehyde
• Synonyms: (3,4-diethoxyphenyl)(oxo)acetaldehyde hydrate

Database IDs

• CAS Number: 952-17-0
• MDL Number: MFCD08068013

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0188375
• LogD (pH = 7.4): 2.0188375
• Log P: 2.0188375
• Molar Refractivity: 59.7407 cm^3
• Polarizability: 22.872347 Å^3
• Polar Surface Area: 52.6 Å^2