3-(2-methylphenyl)butanoic acid

• ChemBase ID: 275794
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(C(CC(=O)O)C)c(C)cccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1C)C
• InChI: InChI=1S/C11H14O2/c1-8-5-3-4-6-10(8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13)
• InChIKey: KDNXCJOQOJLCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)butanoic acid
• IUPAC Traditional name: 3-(2-methylphenyl)butanoic acid
• Synonyms: 3-(2-methylphenyl)butanoic acid

Database IDs

• MDL Number: MFCD11172880
• PubChem SID: 164331704
• PubChem CID: 12540160

CALCULATED PROPERTIES

• Acid pKa: 4.8991737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1585317
• LogD (pH = 7.4): 0.39267412
• Log P: 2.8560033
• Molar Refractivity: 51.5564 cm^3
• Polarizability: 19.96499 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%