3-(3,5-dimethylphenoxy)propanoic acid

• ChemBase ID: 254841
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(CCOc1cc(cc(c1)C)C)O
• Canonical SMILES: OC(=O)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14O3/c1-8-5-9(2)7-10(6-8)14-4-3-11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: DKXUNJWAAUBSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(3,5-dimethylphenoxy)propanoic acid
• Synonyms: 3-(3,5-dimethylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09046355
• PubChem SID: 164310751
• PubChem CID: 348583

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.50907
• LogD (pH = 7.4): -0.258893
• Log P: 2.5574133
• Molar Refractivity: 53.3876 cm^3
• Polarizability: 20.57612 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4909234
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%