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

• ChemBase ID: 311783
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(C(Oc1cc(ccc1)C)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)Oc1cccc(c1)C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)11(12(13)14)15-10-6-4-5-9(3)7-10/h4-8,11H,1-3H3,(H,13,14)
• InChIKey: VNGYPVYWLSMETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63403-11-2
• MDL Number: MFCD05863709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8330841
• LogD (pH = 7.4): 0.15357558
• Log P: 3.2632387
• Molar Refractivity: 57.1365 cm^3
• Polarizability: 22.489069 Å^3
• Polar Surface Area: 46.53 Å^2