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| CAS No.: | 20201-24-5 |
|---|---|
| Name: | ETHYL 3-METHYL-2-OXOBUTYRATE |
| Article Data: | 33 |
| Molecular Structure: | |
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| Formula: | C7H12O3 |
| Molecular Weight: | 144.17 |
| Synonyms: | Butyricacid, 3-methyl-2-oxo-, ethyl ester (6CI,7CI,8CI);3-Methyl-2-oxobutanoic acidethyl ester;Ethyl 2-oxo-3-methylbutanoate;Ethyl 2-oxo-3-methylbutyrate;Ethyl3-methyl-2-oxobutanoate;Ethyl 3-methyl-2-oxobutyrate;Ethylisopropylglyoxylate;Ethyl a-ketoisovalerate; |
| EINECS: | 243-587-0 |
| Density: | 0.989 |
| Boiling Point: | 174.7 °C at 760 mmHg |
| Flash Point: | 66.9 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | clear light yellow liquid |
| Hazard Symbols: | R10:; |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 3272 |
| PSA: | 43.37000 |
| LogP: | 0.77460 |
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Specification
The Ethyl 3-methyl-2-oxobutyrate with cas registry number of 20201-24-5 has an appearance of clear light yellow liquid. Both its systematic name and IUPAC name are the same which is called ethyl 3-methyl-2-oxobutanoate. It also has an EINECS registry number which is 243-587-0.
The physical properties about this chemical are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 2.98; (6)ACD/BCF (pH 7.4): 2.98; (7)ACD/KOC (pH 5.5): 76.08; (8)ACD/KOC (pH 7.4): 76.08; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.413; (13)Molar Refractivity: 36.24 cm3; (14)Molar Volume: 145 cm3; (15)Surface Tension: 29.4 dyne/cm; (16)Density: 0.993 g/cm3; (17)Flash Point: 66.9 °C; (18)Enthalpy of Vaporization: 41.11 kJ/mol; (19)Boiling Point: 174.7 °C at 760 mmHg; (20)Vapour Pressure: 1.19 mmHg at 25°C; (21)Refractive index: 1.410.
Preparation of Ethyl 3-methyl-2-oxobutyrate: this chemical can be made by DL-valine ethyl ester. This reaction also needs reagent MgBr2 and solvent H2O, CH2Cl2 and other conditions like Ambient temperature / / electrolysis with Pt / Pt, 3 F / mol. Yield is about 68%.
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Uses of Ethyl 3-methyl-2-oxobutyrate: it can be used to produce 3-fluoro-3-methyl-2-oxo-butyric acid ethyl ester with reagent N-fluorobis <(trifluoromethyl) sulfonyl> imide and solvent CHCl3 at temperature 22 ℃. The reaction time is about 27 hours with Yield of 95%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. Make sure keep away from sources of ignition. And store it at temperature of 0-6°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)OCC)C(C)C;
(2)InChI: InChI=1/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3;
(3)InChIKey: CKTYYUQUWFEUCO-UHFFFAOYAP