3-(3,4-dimethylphenoxy)propanoic acid

• ChemBase ID: 254800
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(CCOc1cc(c(cc1)C)C)O
• Canonical SMILES: OC(=O)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H14O3/c1-8-3-4-10(7-9(8)2)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: YDFLEOPCOYQELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethylphenoxy)propanoic acid
• Synonyms: 3-(3,4-dimethylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09044400
• PubChem SID: 164310710
• PubChem CID: 13522478

CALCULATED PROPERTIES

• Acid pKa: 4.480549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4996421
• LogD (pH = 7.4): -0.26723
• Log P: 2.5574133
• Molar Refractivity: 53.3876 cm^3
• Polarizability: 20.575397 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%