4-(2,3-dimethylphenoxy)butanoic acid

• ChemBase ID: 31491
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(OCCCC(=O)O)cccc1C)C
• Canonical SMILES: Cc1c(OCCCC(=O)O)cccc1C
• InChI: InChI=1S/C12H16O3/c1-9-5-3-6-11(10(9)2)15-8-4-7-12(13)14/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
• InChIKey: UCSFUDMEDAWBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(2,3-dimethylphenoxy)butanoic acid
• Synonyms: 4-(2,3-Dimethyl-phenoxy)-butyric acid

Database IDs

• MDL Number: MFCD03620188
• PubChem SID: 160994798
• PubChem CID: 1622524

CALCULATED PROPERTIES

• Acid pKa: 4.6043134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8994145
• LogD (pH = 7.4): 0.123263
• Log P: 2.8460746
• Molar Refractivity: 58.1426 cm^3
• Polarizability: 22.414412 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false