2-ethoxybutanoic acid

• ChemBase ID: 263398
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(C(OCC)CC)O
• Canonical SMILES: CCOC(C(=O)O)CC
• InChI: InChI=1S/C6H12O3/c1-3-5(6(7)8)9-4-2/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: JEPGPKGGSYXGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxybutanoic acid
• IUPAC Traditional name: 2-ethoxybutanoic acid
• Synonyms: 2-ethoxybutanoic acid

Database IDs

• MDL Number: MFCD12067177
• PubChem SID: 164319308
• PubChem CID: 18630391

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2541175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21698101
• LogD (pH = 7.4): -1.9452873
• Log P: 1.0506274
• Molar Refractivity: 32.8636 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%