4-(2-ethoxyphenoxy)butanoic acid

• ChemBase ID: 230815
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(O)CCCOc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1OCCCC(=O)O
• InChI: InChI=1S/C12H16O4/c1-2-15-10-6-3-4-7-11(10)16-9-5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14)
• InChIKey: IRVVRBZLDZLBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyphenoxy)butanoic acid
• IUPAC Traditional name: 4-(2-ethoxyphenoxy)butanoic acid
• Synonyms: 4-(2-Ethoxy-phenoxy)-butyric acid

Database IDs

• MDL Number: MFCD03950714
• PubChem SID: 164286725
• PubChem CID: 2396271

CALCULATED PROPERTIES

• Acid pKa: 3.962114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47248062
• LogD (pH = 7.4): -1.1620272
• Log P: 2.0183685
• Molar Refractivity: 59.272 cm^3
• Polarizability: 23.26394 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%