2-ethoxy-2-methylpropanoic acid

• ChemBase ID: 72028
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: O=C(O)C(OCC)(C)C
• Canonical SMILES: CCOC(C(=O)O)(C)C
• InChI: InChI=1S/C6H12O3/c1-4-9-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
• InChIKey: ZCGZOPIPEZCKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-2-methylpropanoic acid
• IUPAC Traditional name: 2-ethoxy-2-methylpropanoic acid
• Synonyms: 2-Ethoxy-2-methylpropanoic acid

Database IDs

• CAS Number: 15001-71-5
• MDL Number: MFCD14636712
• PubChem SID: 162037263
• PubChem CID: 14459678

CALCULATED PROPERTIES

• Acid pKa: 4.2125344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34595913
• LogD (pH = 7.4): -2.064018
• Log P: 0.9608708
• Molar Refractivity: 33.0529 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT