Pentanedioic acid,2-oxo-, 1,5-diethyl ester (5965-53-7)

The Diethyl 2-oxopentane-1,5-dicarboxylate with the cas number 5965-53-7 is also called Pentanedioic acid,2-oxo-, 1,5-diethyl ester. Both the systematic name and IUPAC name are diethyl 2-oxopentanedioate. Its EINECS registry number is 227-750-3. The molecular formula is C₉H₁₄O₅. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.6; (6)ACD/BCF (pH 7.4): 2.6; (7)ACD/KOC (pH 5.5): 68.93; (8)ACD/KOC (pH 7.4): 68.93; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 69.67 Å²; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 47.32 cm³; (15)Molar Volume: 181.1 cm³; (16)Polarizability: 18.76×10^-24cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Enthalpy of Vaporization: 52.19 kJ/mol; (19)Vapour Pressure: 0.00324 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of 2-oxo-pentanedioic acid and ethanol. This reaction needs reagent conc. H₂SO₄ at heating condition. The reaction time is 9.0 hours.

Uses: This chemical can prepare 2-oxo-pentanedioic acid. This reaction needs reagent aq. HCl at heating condition. The reaction time is 2.0 hours. The yield is 72%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)OCC)CCC(=O)OCC
(2)InChI: InChI=1/C9H14O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h3-6H2,1-2H3
(3)InChIKey: NGRAIMFUWGFAEM-UHFFFAOYAT