4-(4-tert-butylphenyl)-4-oxobutanoic acid

• ChemBase ID: 56033
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(c1ccc(C(C)(C)C)cc1)CCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: XJHBTHNAMOUNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-tert-butylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-tert-Butylphenyl)-4-oxobutanoic acid; 4-(4-tert-Butyl-phenyl)-4-oxo-butyric acid

Database IDs

• CAS Number: 35288-08-5
• MDL Number: MFCD02260961
• PubChem SID: 162060796
• PubChem CID: 2064037

CALCULATED PROPERTIES

• Acid pKa: 3.8448532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2419243
• LogD (pH = 7.4): -0.34039602
• Log P: 2.9008124
• Molar Refractivity: 66.02 cm^3
• Polarizability: 25.543049 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.081

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%