2-(4-ethoxyphenyl)propanedial

• ChemBase ID: 10461
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1c(ccc(c1)C(C=O)C=O)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(C=O)C=O
• InChI: InChI=1S/C11H12O3/c1-2-14-11-5-3-9(4-6-11)10(7-12)8-13/h3-8,10H,2H2,1H3
• InChIKey: UMVPEMMGDFYAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)propanedial
• IUPAC Traditional name: 2-(4-ethoxyphenyl)propanedial
• Synonyms: 2-(4-Ethoxyphenyl)malondialdehyde

Database IDs

• CAS Number: 849021-19-8
• MDL Number: MFCD03426048
• PubChem SID: 160973768
• PubChem CID: 3698706

CALCULATED PROPERTIES

• Acid pKa: 0.07829317
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9690198
• LogD (pH = 7.4): -1.9715791
• Log P: 1.2275772
• Molar Refractivity: 53.0183 cm^3
• Polarizability: 20.356615 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false