4-(butan-2-yl)benzoic acid

• ChemBase ID: 236731
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(cc1)C(CC)C)O
• Canonical SMILES: CCC(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: ZRWYTSGILDBAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(sec-butyl)benzoic acid
• Synonyms: 4-(butan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD01846460
• PubChem SID: 164292641
• PubChem CID: 2753386

CALCULATED PROPERTIES

• Molar Refractivity: 52.106 cm^3
• Polarizability: 19.935995 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.229665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0297549
• LogD (pH = 7.4): 0.30735216
• Log P: 3.3204064

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.841

Product Information

• Purity: 95%