3-(2,6-dimethylphenoxy)propanoic acid

• ChemBase ID: 256079
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(cccc1C)C)OCCC(=O)O
• Canonical SMILES: OC(=O)CCOc1c(C)cccc1C
• InChI: InChI=1S/C11H14O3/c1-8-4-3-5-9(2)11(8)14-7-6-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
• InChIKey: YRAOLJXHKFKYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2,6-dimethylphenoxy)propanoic acid
• Synonyms: 3-(2,6-dimethylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09044373
• PubChem SID: 164311989
• PubChem CID: 16772068

CALCULATED PROPERTIES

• Acid pKa: 4.514295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5302366
• LogD (pH = 7.4): -0.23997252
• Log P: 2.5574133
• Molar Refractivity: 53.3876 cm^3
• Polarizability: 20.577747 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%