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Cas Database |
| Name |
Diethyl ketomalonate |
EINECS | 210-176-2 |
| CAS No. | 609-09-6 | Density | 1.175 g/cm3 |
| PSA | 69.67000 | LogP | -0.31830 |
| Solubility | Fully miscible with water. | Melting Point |
-70 °C |
| Formula | C7H10O5 | Boiling Point | 209 °C at 760 mmHg |
| Molecular Weight | 174.153 | Flash Point | 90.2 °C |
| Transport Information | N/A | Appearance | yellow to yellow-green liquid. |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| 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; |
Article Data | 50 |
Diethyl ketomalonate Synthetic route
| Conditions | Yield |
|---|---|
| With 3,3-dimethyldioxirane In acetone for 29h; Ambient temperature; | 100% |
| With tert-butylhypochlorite In formic acid | |
| With chloro(1,5-cyclooctadiene)rhodium(I) dimer; 1,1'-sulfinylbisbenzene; lanthanum(lll) triflate In 1,4-dioxane at 120℃; for 16h; Glovebox; Sealed tube; | 50 %Spectr. |
- 18856-68-3
diethyl N,N-dimethylaminomethylenemalonate
- 609-09-6
Diethyl ketomalonate
| Conditions | Yield |
|---|---|
| With ozone | 94% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium chlorate; dihydrogen peroxide; sodium hydroxide In water at 10 - 35℃; pH=5 - 10; | 89% |
| With chlorine dioxide; sodium hydroxide In water at 10 - 18℃; for 5h; pH=10; | 89% |
| Stage #1: diethyl malonate With acetic acid In water at 70 - 80℃; for 0.5h; Stage #2: With sodium chlorite In water at 0 - 80℃; | 56% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; tetrabutylammomium bromide; oxygen; cyclohexene In acetonitrile Hg cathode, Pt anode, -1.0 V vs SCE; | 83% |
| Conditions | Yield |
|---|---|
| With formaldehyd; ozone; Pd-on-C In methanol | 82% |
| Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| With silver nitrate In ethanol; acetonitrile for 22h; Heating; | 77% |
| With Amberlyst A-26; nitrate form In benzene for 7h; Heating; | 70% |
| With pyridine N-oxide In acetone; acetonitrile; Petroleum ether | |
| Multi-step reaction with 2 steps 1: alcohol / 40 - 50 °C 2: bromine / 110 °C / Destillation des Reaktionsprodukts unter verminderten Druck View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium chlorate; dihydrogen peroxide; sodium hydroxide In water at 10 - 35℃; pH=5 - 10; | A n/a B 76% |
| With chlorine dioxide; sodium hydroxide In water at 10 - 18℃; for 5h; | A n/a B 76% |
- 91473-89-1
5--4,5-dihydro-2,5-dimethyl-4-phenyl-3-furancarbonsaeure-ethylester
A
- 16206-31-8
2,5-Dimethyl-4-phenyl-3-pyrrolcarbonsaeure-ethylester
B
- 609-09-6
Diethyl ketomalonate
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water Heating; | A 51% B n/a |
- 82255-47-8
5-Methoxy-[1,2,4]trioxolane-3,3-dicarboxylic acid diethyl ester
- 609-09-6
Diethyl ketomalonate
| Conditions | Yield |
|---|---|
| With phosphorus trichloride for 8h; Ambient temperature; | 44% |
| With phosphorus trichloride for 8h; Ambient temperature; | 44% |
- 119174-42-4
2-ethoxy-2-oxoacetic anhydride
- 609-09-6
Diethyl ketomalonate
| Conditions | Yield |
|---|---|
| at 240℃; |
Diethyl ketomalonate 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
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