Basic information
- Name:
Propanedioic acid,2-oxo-,1,3-diethyl ester
- Superlist Name:
- Diethyl ketomalonate
- CAS No.:
609-09-6
- Molecular Structure:
- Formula:
- C7H10O5
- Molecular Weight:
- 174.15
- Synonyms:
- Mesoxalicacid, diethyl ester (6CI,8CI);Propanedioic acid, oxo-, diethyl ester (9CI);2-Oxomalonic acid diethyl ester;Diethyl 2-oxomalonate;Diethyl2-oxopropane-1,3-dioate;Diethyl ketomalonate;Diethyl mesoxalate;Diethyloxomalonate;Diethyl oxopropanedioate;Ethyl ketomalonate;Ethyl mesoxalate;Ethyl oxomalonate;NSC 53478;Oxopropanedioic acid diethyl ester;
- EINECS:
- 210-176-2
- Density:
- 1.175 g/cm3
- Melting Point:
- -70 °C
- Boiling Point:
- 209 °C at 760 mmHg
- Flash Point:
- 90.2 °C
- Hazard Symbols:
Xi- Safety Description:
- 24/25 Details
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Specification
The CAS registry number of Propanedioic acid,2-oxo-,1,3-diethyl ester is 609-09-6. Its EINECS registry number is 210-176-2. The IUPAC name is diethyl 2-oxopropanedioate. In addition, the molecular formula is C7H10O5 and the molecular weight is 174.15. It is also called Oxopropanedioic acid diethyl ester. What's more, it is a kind of clear yellow liquid and belongs to the class of Pharmaceutical Intermediates. It should be stored in sealed container, and placed in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.65; (2)ACD/LogD (pH 5.5): 0.65; (3)ACD/LogD (pH 7.4): 0.65; (4)ACD/BCF (pH 5.5): 1.83; (5)ACD/BCF (pH 7.4): 1.83; (6)ACD/KOC (pH 5.5): 53.58; (7)ACD/KOC (pH 7.4): 53.58; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 69.67 Å2; (11)Index of Refraction: 1.427; (12)Molar Refractivity: 38.05 cm3; (13)Molar Volume: 148.1 cm3; (14)Polarizability: 15.08 ×10-24cm3; (15)Surface Tension: 36.8 dyne/cm; (16)Density: 1.175 g/cm3; (17)Flash Point: 90.2 °C; (18)Enthalpy of Vaporization: 44.53 kJ/mol; (19)Boiling Point: 209 °C at 760 mmHg; (20)Vapour Pressure: 0.208 mmHg at 25°C.
Preparation of Propanedioic acid,2-oxo-,1,3-diethyl ester: it can be prepared by diethyl propanedioate. Pass dinitrogen trioxide gas into diethyl propanedioate. The reactant will become green. The reaction should react for 2 days at room temperature. At last, you should collect 103-108 °C(2.0kPa) fractions through vacuum distillation. The yield is about 74-76%.
Uses of Propanedioic acid,2-oxo-,1,3-diethyl ester: it is used in the organic synthesis. And it can react with isopropenylbenzene to get Diethyl 2-phenylallyl hydroxymalonat. This reaction will need solvent xylene. The reaction time is 144 hours by heating.
When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(=O)C(=O)OCC
(2)InChI: InChI=1/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3
(3)InChIKey: DBKKFIIYQGGHJO-UHFFFAOYAK