2-methyl-2-(3-methylphenoxy)propanoic acid

• ChemBase ID: 18678
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)O)(Oc1cc(ccc1)C)(C)C
• Canonical SMILES: Cc1cccc(c1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O3/c1-8-5-4-6-9(7-8)14-11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: SURFMLIOSFSAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-methylphenoxy)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(3-methylphenoxy)propanoic acid
• Synonyms: 2-methyl-2-(3-methylphenoxy)propanoic acid; 2-Methyl-2-m-tolyloxy-propionic acid

Database IDs

• CAS Number: 53498-64-9
• MDL Number: MFCD01365790
• PubChem SID: 160981985
• PubChem CID: 171270

CALCULATED PROPERTIES

• Acid pKa: 3.967181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2674941
• LogD (pH = 7.4): -0.36908123
• Log P: 2.8085093
• Molar Refractivity: 52.8542 cm^3
• Polarizability: 20.650936 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