2-phenylpentanoic acid

• ChemBase ID: 231450
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(C(c1ccccc1)CCC)O
• Canonical SMILES: CCCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H14O2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,12,13)
• InChIKey: SFXXYKYOGGWUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpentanoic acid
• IUPAC Traditional name: 2-phenylpentanoic acid
• Synonyms: 2-Phenyl-pentanoic acid

Database IDs

• MDL Number: MFCD03970712
• PubChem SID: 164287360
• PubChem CID: 238995

CALCULATED PROPERTIES

• Acid pKa: 4.7262053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2025127
• LogD (pH = 7.4): 0.42508748
• Log P: 3.0431178
• Molar Refractivity: 51.1421 cm^3
• Polarizability: 20.041168 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%