2-methyl-2-(4-methylphenyl)propanoic acid

• ChemBase ID: 31664
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(C(=O)O)(c1ccc(cc1)C)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H14O2/c1-8-4-6-9(7-5-8)11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: SHDBWXXRCCHGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(4-methylphenyl)propanoic acid
• Synonyms: 2-Methyl-2-p-tolyl-propionic acid; 2-methyl-2-(4-methylphenyl)propanoic acid; α,α,4-trimethylbenzeneacetic Acid; p,α-Dimethylhydratropic Acid; 2-Methyl-2-(p-tolyl)propanoic Acid

Database IDs

• CAS Number: 20430-18-6
• MDL Number: MFCD11036959
• PubChem SID: 160994971
• PubChem CID: 12369085

CALCULATED PROPERTIES

• Acid pKa: 4.7196455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3772023
• LogD (pH = 7.4): 0.5996482
• Log P: 3.223416
• Molar Refractivity: 51.4823 cm^3
• Polarizability: 19.963017 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.621

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M330880

A metabolite of p-tert-Butyltoluene (TBT).

REFERENCES

• Walde, A., et al.: Acta Pharmacol. Toxicol., 53, 57 (1983)