3-ethoxy-2,2-dimethyl-3-oxopropanoic acid

• ChemBase ID: 67462
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(=O)(C(C(=O)OCC)(C)C)O
• Canonical SMILES: CCOC(=O)C(C(=O)O)(C)C
• InChI: InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)
• InChIKey: WDWFSABLPAHCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2,2-dimethyl-3-oxopropanoic acid
• IUPAC Traditional name: 3-ethoxy-2,2-dimethyl-3-oxopropanoic acid
• Synonyms: 3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid

Database IDs

• CAS Number: 5471-77-2
• MDL Number: MFCD04003823
• PubChem SID: 162033197
• PubChem CID: 231754

CALCULATED PROPERTIES

• Acid pKa: 4.111733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13196471
• LogD (pH = 7.4): -1.8209414
• Log P: 1.2705853
• Molar Refractivity: 37.581 cm^3
• Polarizability: 15.012891 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.97

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%