4-ethoxybutanoic acid

• ChemBase ID: 257874
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(O)CCCOCC
• Canonical SMILES: CCOCCCC(=O)O
• InChI: InChI=1S/C6H12O3/c1-2-9-5-3-4-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: VZJCLNWCJGKJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybutanoic acid
• IUPAC Traditional name: 4-ethoxybutanoic acid
• Synonyms: 4-ethoxybutanoic acid

Database IDs

• MDL Number: MFCD09928843
• PubChem SID: 164313784
• PubChem CID: 21192045

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.148074
• Log P: 0.48501465
• Molar Refractivity: 33.3001 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.7089643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37035796

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%