4-oxo-4-(4-propylphenyl)butanoic acid

• ChemBase ID: 79441
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O=C(CCC(=O)c1ccc(cc1)CCC)O
• Canonical SMILES: CCCc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
• InChIKey: ARAPWKABKMIXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(4-propylphenyl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(4-propylphenyl)butanoic acid
• Synonyms: 4-Oxo-4-(4-propylphenyl)butanoic acid

Database IDs

• CAS Number: 57821-78-0
• MDL Number: MFCD00173765
• PubChem SID: 162044204
• PubChem CID: 725542

CALCULATED PROPERTIES

• Acid pKa: 4.0951624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3399545
• LogD (pH = 7.4): -0.3436589
• Log P: 2.7583148
• Molar Refractivity: 61.5973 cm^3
• Polarizability: 23.705269 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C
• Hydrophobicity(logP): 2.812

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%