4-(4-hydroxyphenyl)butanoic acid

• ChemBase ID: 67257
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(CCCc1ccc(cc1)O)O
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)O
• InChI: InChI=1S/C10H12O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7,11H,1-3H2,(H,12,13)
• InChIKey: WTDBNDAYNLGKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-hydroxyphenyl)butanoic acid
• Synonyms: 4-(4-Hydroxyphenyl)butanoic acid; 4-(4-Hydroxy-phenyl)-butyric acid

Database IDs

• CAS Number: 7021-11-6
• MDL Number: MFCD00033287
• PubChem SID: 162032993
• PubChem CID: 279983

CALCULATED PROPERTIES

• Acid pKa: 4.328468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9985798
• LogD (pH = 7.4): -0.7488888
• Log P: 2.196566
• Molar Refractivity: 48.5485 cm^3
• Polarizability: 18.81793 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.615

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%