4-(4-ethoxy-3-methylphenyl)butanoic acid

• ChemBase ID: 31264
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(ccc(c1)CCCC(=O)O)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)O
• InChI: InChI=1S/C13H18O3/c1-3-16-12-8-7-11(9-10(12)2)5-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
• InChIKey: RTUPESKXAWIZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)butanoic acid
• Synonyms: 4-(4-Ethoxy-3-methyl-phenyl)-butyric acid; 4-(4-ethoxy-3-methylphenyl)butanoic acid

Database IDs

• CAS Number: 878431-90-4
• MDL Number: MFCD06810378
• PubChem SID: 160994571
• PubChem CID: 6485188

CALCULATED PROPERTIES

• Acid pKa: 4.2973657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9856802
• LogD (pH = 7.4): 0.24777964
• Log P: 3.2126894
• Molar Refractivity: 62.8206 cm^3
• Polarizability: 24.327099 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false