4-(3,4-dimethylphenoxy)butanoic acid

• ChemBase ID: 285854
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)OCCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C12H16O3/c1-9-5-6-11(8-10(9)2)15-7-3-4-12(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: XCDOHVHQWSFAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08556236
• PubChem SID: 180671385
• PubChem CID: 15619674

CALCULATED PROPERTIES

• Acid pKa: 4.34732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.665685
• LogD (pH = 7.4): -0.08196786
• Log P: 2.8460746
• Molar Refractivity: 58.1426 cm^3
• Polarizability: 22.41299 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%