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

• ChemBase ID: 311770
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O(C(C(=O)O)C(C)C)c1c(C)cccc1
• Canonical SMILES: CC(C(C(=O)O)Oc1ccccc1C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)11(12(13)14)15-10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,13,14)
• InChIKey: IMBJQRVERAVKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(2-methylphenoxy)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(2-methylphenoxy)butanoic acid
• Synonyms: 3-methyl-2-(2-methylphenoxy)butanoic acid

Database IDs

• CAS Number: 63403-13-4
• MDL Number: MFCD05863708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8437603
• LogD (pH = 7.4): 0.16053225
• Log P: 3.2632387
• Molar Refractivity: 57.1365 cm^3
• Polarizability: 22.489914 Å^3
• Polar Surface Area: 46.53 Å^2