4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 240312
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(cc(c(cc1)OC)OC)C(=O)CCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CCC(=O)O
• InChI: InChI=1S/C12H14O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)
• InChIKey: BUAYFJKMVBIPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(3,4-Dimethoxyphenyl)-4-oxobutyric acid; 3-(3,4-Dimethoxybenzoyl)propionic acid; 4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid; 3-(3,4-二甲氧基苯甲酰)丙酸

Database IDs

• CAS Number: 5333-34-6
• MDL Number: MFCD00033286
• PubChem SID: 164296222
• PubChem CID: 219390

CALCULATED PROPERTIES

• Acid pKa: 3.5025866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94877416
• LogD (pH = 7.4): -2.3341978
• Log P: 1.0404135
• Molar Refractivity: 60.2805 cm^3
• Polarizability: 23.362736 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C; 94 - 96°C
• Hydrophobicity(logP): 1.152

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%