5-phenylpent-4-enoic acid

• ChemBase ID: 276578
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=O)(O)CC/C=C/c1ccccc1
• Canonical SMILES: OC(=O)CC/C=C/c1ccccc1
• InChI: InChI=1S/C11H12O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H,5,9H2,(H,12,13)
• InChIKey: ISCHCBAXHSLKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpent-4-enoic acid
• IUPAC Traditional name: benzalbutyric acid
• Synonyms: 5-phenylpent-4-enoic acid

Database IDs

• MDL Number: MFCD01926594
• PubChem SID: 164332488
• PubChem CID: 5370650

CALCULATED PROPERTIES

• Acid pKa: 4.7689185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8610959
• LogD (pH = 7.4): 0.08506039
• Log P: 2.6654785
• Molar Refractivity: 52.2852 cm^3
• Polarizability: 19.877771 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%