4-(2-methylbutan-2-yl)benzoic acid

• ChemBase ID: 238725
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(c1ccc(C(CC)(C)C)cc1)O
• Canonical SMILES: CCC(c1ccc(cc1)C(=O)O)(C)C
• InChI: InChI=1S/C12H16O2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)
• InChIKey: YFFAAVQQUYFOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbutan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(2-methylbutan-2-yl)benzoic acid
• Synonyms: 4-(2-methylbutan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD09260826
• PubChem SID: 164294635
• PubChem CID: 8167144

CALCULATED PROPERTIES

• Acid pKa: 4.2149634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3159194
• LogD (pH = 7.4): 0.59723425
• Log P: 3.6204536
• Molar Refractivity: 56.5811 cm^3
• Polarizability: 21.777681 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 4.24

Product Information

• Purity: 95%