4-(2-methylpropyl)benzoic acid

• ChemBase ID: 242457
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(cc1)CC(C)C)O
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: VUBBCFWWSKOHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)benzoic acid
• IUPAC Traditional name: 4-(2-methylpropyl)benzoic acid
• Synonyms: 4-isobutylbenzoic acid

Database IDs

• CAS Number: 38861-88-0
• MDL Number: MFCD00191658
• PubChem SID: 164298367
• PubChem CID: 38111

CALCULATED PROPERTIES

• Acid pKa: 4.2396293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0391526
• LogD (pH = 7.4): 0.3143021
• Log P: 3.3204064
• Molar Refractivity: 52.106 cm^3
• Polarizability: 19.93665 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.841

Product Information

• Purity: 95%