4-(4-methylphenyl)butanoic acid

• ChemBase ID: 259763
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(O)CCCc1ccc(cc1)C
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)C
• InChI: InChI=1S/C11H14O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
• InChIKey: IXWOVMRDYFFXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-methylphenyl)butanoic acid
• Synonyms: 4-(4-methylphenyl)butanoic acid; 4-(4-Methylphenyl)butyric acid; 4-(p-Tolyl)butyric acid; 4-对甲苯基丁酸

Database IDs

• CAS Number: 4521-22-6
• EC Number: 224-848-8
• MDL Number: MFCD00021786
• Beilstein Number: 639705
• PubChem SID: 164315673
• PubChem CID: 78279

CALCULATED PROPERTIES

• Acid pKa: 4.9126425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3268008
• LogD (pH = 7.4): 0.56251264
• Log P: 3.013553
• Molar Refractivity: 51.6088 cm^3
• Polarizability: 19.965326 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 58 - 60°C
• Hydrophobicity(logP): 2.781

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%; 97%