4-(4-methylphenyl)-4-oxobutanoic acid

• ChemBase ID: 86904
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O=C(CCC(=O)c1ccc(cc1)C)O
• Canonical SMILES: O=C(c1ccc(cc1)C)CCC(=O)O
• InChI: InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: OEEUWZITKKSXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-methylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Methylphenyl)-4-oxobutyric acid; 3-(p-Toluoyl)propionic acid; 3-(4-Methylbenzoyl)propionic acid; 4-(4-methylphenyl)-4-oxobutanoic acid; 4-(4-Methylphenyl)-4-oxobutyric acid; 4-Oxo-4-(p-tolyl)butanoic acid; 3-(4-甲基苯甲酰)丙酸; 4-(4-甲基苯基)-4-氧代丁酸

Database IDs

• CAS Number: 4619-20-9
• MDL Number: MFCD00020541
• Beilstein Number: 2099653
• PubChem SID: 24868039; 162074020
• PubChem CID: 244162

CALCULATED PROPERTIES

• Acid pKa: 4.2532134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6007183
• LogD (pH = 7.4): -1.127376
• Log P: 1.8691775
• Molar Refractivity: 52.3953 cm^3
• Polarizability: 20.03144 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C; 127-130 °C(lit.); 128 - 130°C
• Hydrophobicity(logP): 1.754

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H4COCH2CH2CO2H

DETAILS

Sigma Aldrich - 442941

Packaging
5 g in poly bottle