2-methyl-4-phenylbutanoic acid

• ChemBase ID: 797699
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(C(CCc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
• InChIKey: OCKZHEXBLOOGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenylbutanoic acid
• IUPAC Traditional name: 2-methyl-4-phenylbutanoic acid
• Synonyms: 2-Methyl-4-phenyl-butyric acid

Database IDs

• CAS Number: 1949-41-3

CALCULATED PROPERTIES

• Acid pKa: 4.82701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2871113
• LogD (pH = 7.4): 0.5145032
• Log P: 3.0431178
• Molar Refractivity: 51.1421 cm^3
• Polarizability: 20.04308 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%