1,4-diethyl 2-oxobutanedioate

• ChemBase ID: 69773
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: C(=O)(C(=O)CC(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C(=O)OCC
• InChI: InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
• InChIKey: JDXYSCUOABNLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-oxobutanedioate
• IUPAC Traditional name: ethyl oxalacetate
• Synonyms: Diethyl 2-oxobutanedioate; Diethyl 2-oxosuccinate

Database IDs

• CAS Number: 108-56-5
• MDL Number: MFCD00059229
• PubChem SID: 162035498
• PubChem CID: 66951

CALCULATED PROPERTIES

• Acid pKa: 8.058822
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1956433
• LogD (pH = 7.4): 1.1108108
• Log P: 1.1968398
• Molar Refractivity: 43.3692 cm^3
• Polarizability: 17.2225 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%