2-(3,5-dimethylphenoxy)propanoic acid

• ChemBase ID: 17833
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(Oc1cc(cc(c1)C)C)C)O
• Canonical SMILES: CC(C(=O)O)Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14O3/c1-7-4-8(2)6-10(5-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)
• InChIKey: HABNTEYLRKTXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(3,5-dimethylphenoxy)propanoic acid
• Synonyms: 2-(3,5-Dimethyl-phenoxy)-propionic acid; 2-(3,5-dimethylphenoxy)propanoic acid

Database IDs

• CAS Number: 777-57-1
• MDL Number: MFCD03422220
• PubChem SID: 160981140
• PubChem CID: 3164940

CALCULATED PROPERTIES

• Acid pKa: 4.054351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4317898
• LogD (pH = 7.4): -0.23790574
• Log P: 2.889165
• Molar Refractivity: 53.1821 cm^3
• Polarizability: 20.575499 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false