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

• ChemBase ID: 18227
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)O)(Oc1ccc(cc1)C)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H14O3/c1-8-4-6-9(7-5-8)14-11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: OQUCRQLGCRZSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methylphenoxy)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(4-methylphenoxy)propanoic acid
• Synonyms: 2-Methyl-2-p-tolyloxy-propionic acid; 2-methyl-2-(4-methylphenoxy)propanoic acid

Database IDs

• CAS Number: 23438-11-1
• MDL Number: MFCD01695484
• PubChem SID: 160981534
• PubChem CID: 168111

CALCULATED PROPERTIES

• Acid pKa: 3.9581454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2588044
• LogD (pH = 7.4): -0.37407312
• Log P: 2.8085093
• Molar Refractivity: 52.8542 cm^3
• Polarizability: 20.650301 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false