4-(4-tert-butylphenyl)butanoic acid

• ChemBase ID: 269013
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C(c1ccc(cc1)CCCC(=O)O)(C)(C)C
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H20O2/c1-14(2,3)12-9-7-11(8-10-12)5-4-6-13(15)16/h7-10H,4-6H2,1-3H3,(H,15,16)
• InChIKey: MDPZCXXNCSUROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-tert-butylphenyl)butanoic acid
• Synonyms: 4-(4-tert-butylphenyl)butanoic acid

Database IDs

• CAS Number: 24475-36-3
• MDL Number: MFCD05863654
• PubChem SID: 164324923
• PubChem CID: 5018942

CALCULATED PROPERTIES

• Acid pKa: 4.3342204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8526032
• LogD (pH = 7.4): 1.1073711
• Log P: 4.0451875
• Molar Refractivity: 65.2335 cm^3
• Polarizability: 25.492428 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 4.108

Product Information

• Purity: 95%