3-phenylpentanoic acid

• ChemBase ID: 270462
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(CC(c1ccccc1)CC)O
• Canonical SMILES: CCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H14O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13)
• InChIKey: NJEKDDOCPZKREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpentanoic acid
• IUPAC Traditional name: 3-phenylpentanoic acid
• Synonyms: 3-phenylpentanoic acid

Database IDs

• MDL Number: MFCD01722151
• PubChem SID: 164326372
• PubChem CID: 21882

CALCULATED PROPERTIES

• Acid pKa: 4.854822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0539172
• LogD (pH = 7.4): 0.28358153
• Log P: 2.7871506
• Molar Refractivity: 51.1162 cm^3
• Polarizability: 20.04253 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%