4-(4-ethoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 79592
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: OC(=O)CCC(=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
• InChIKey: HXMFVOXVXQBEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-4-oxobutanoic acid
• Synonyms: 3-(4-Ethoxybenzoyl)propionic acid; 3-(4-Ethoxybenzoyl)propionic acid; 4-(4-Ethoxyphenyl)-4-oxobutanoic acid; 3-(4-乙氧基苯甲酰)丙酸

Database IDs

• CAS Number: 53623-37-3
• MDL Number: MFCD00100659
• PubChem SID: 162044355
• PubChem CID: 725709

CALCULATED PROPERTIES

• Acid pKa: 3.6244662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3168575
• LogD (pH = 7.4): -1.7794517
• Log P: 1.5548928
• Molar Refractivity: 58.5659 cm^3
• Polarizability: 22.64447 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

• Storage Warning: Irritant
• 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: 97%