4-(4-ethoxyphenoxy)butanoic acid

• ChemBase ID: 228378
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(O)CCCOc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)OCCCC(=O)O
• InChI: InChI=1S/C12H16O4/c1-2-15-10-5-7-11(8-6-10)16-9-3-4-12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)
• InChIKey: ZXZNQXICNJXQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-ethoxyphenoxy)butanoic acid
• Synonyms: 4-(4-Ethoxy-phenoxy)-butyric acid

Database IDs

• MDL Number: MFCD03966913
• PubChem SID: 164284288
• PubChem CID: 2392387

CALCULATED PROPERTIES

• Acid pKa: 3.8621771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37619808
• LogD (pH = 7.4): -1.2143525
• Log P: 2.0183685
• Molar Refractivity: 59.272 cm^3
• Polarizability: 23.261564 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.656

Product Information

• Purity: 95%