3-(4-ethoxyphenoxy)propanoic acid

• ChemBase ID: 228308
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(CCOc1ccc(cc1)OCC)O
• Canonical SMILES: CCOc1ccc(cc1)OCCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-2-14-9-3-5-10(6-4-9)15-8-7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: GEMNAGHKYWSDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-ethoxyphenoxy)propanoic acid
• Synonyms: 3-(4-Ethoxy-phenoxy)-propionic acid

Database IDs

• MDL Number: MFCD03147284
• PubChem SID: 164284218
• PubChem CID: 2435395

CALCULATED PROPERTIES

• Acid pKa: 3.6658418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10209497
• LogD (pH = 7.4): -1.5892065
• Log P: 1.7297072
• Molar Refractivity: 54.517 cm^3
• Polarizability: 21.428366 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.228

Product Information

• Purity: 95%