4-(4-ethylphenyl)-4-oxobutanoic acid

• ChemBase ID: 79442
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=C(CCC(=O)c1ccc(cc1)CC)O
• Canonical SMILES: CCc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C12H14O3/c1-2-9-3-5-10(6-4-9)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
• InChIKey: ZLHLIRYSBPOFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-ethylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-ethylphenyl)-4-oxobutanoic acid; 3-(4-Ethylbenzoyl)propionic acid; 3-(4-乙基苯甲酰)丙酸

Database IDs

• CAS Number: 49594-75-4
• MDL Number: MFCD00173766
• PubChem SID: 162044205
• PubChem CID: 316983

CALCULATED PROPERTIES

• Acid pKa: 4.0972123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89734256
• LogD (pH = 7.4): -0.78694326
• Log P: 2.3137462
• Molar Refractivity: 56.9963 cm^3
• Polarizability: 21.867332 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

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: 98%