1,5-diethyl 2-oxopentanedioate

• ChemBase ID: 107236
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: CCOC(=O)CCC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)C(=O)OCC
• InChI: InChI=1S/C9H14O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h3-6H2,1-2H3
• InChIKey: NGRAIMFUWGFAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2-oxopentanedioate
• IUPAC Traditional name: 1,5-diethyl 2-oxopentanedioate
• Synonyms: DIETHYL OXALPROPIONATE

Database IDs

• CAS Number: 5965-53-7
• PubChem SID: 162093421
• PubChem CID: 80070

CALCULATED PROPERTIES

• Acid pKa: 14.631833
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.129474
• LogD (pH = 7.4): 1.129474
• Log P: 1.129474
• Molar Refractivity: 47.9184 cm^3
• Polarizability: 19.037762 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05203006

MP Biomedicals Rare Chemical collection