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| CAS No.: | 50461-74-0 |
|---|---|
| Name: | Ethyl 2-oxovalerate |
| Molecular Structure: | |
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| Formula: | C7H12O3 |
| Molecular Weight: | 144.17 |
| Synonyms: | Valericacid, 2-oxo-, ethyl ester (7CI); |
| EINECS: | 256-593-3 |
| Density: | 0.996 g/cm3 |
| Boiling Point: | 182.5 °C at 760 mmHg |
| Flash Point: | 71.4 °C |
| Appearance: | Light yellow oil liquid |
| PSA: | 43.37000 |
| LogP: | 0.91870 |
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Specification
This chemical is called Ethyl 2-oxovalerate, and its CAS registry number is 50461-74-0. With the molecular formula of C7H12O3, its molecular weight is 144.17. Additionally, its product category is API.
Other characteristics of the Ethyl 2-oxovalerate can be summarised as followings: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.11; (6)ACD/BCF (pH 7.4): 4.11; (7)ACD/KOC (pH 5.5): 95.8; (8)ACD/KOC (pH 7.4): 95.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 36.28 cm3; (15)Molar Volume: 144.6 cm3; (16)Polarizability: 14.38×10-24cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.996 g/cm3; (19)Flash Point: 71.4 °C; (20)Enthalpy of Vaporization: 41.87 kJ/mol; (21)Boiling Point: 182.5 °C at 760 mmHg; (22)Vapour Pressure: 0.808 mmHg at 25°C.
Production method of this chemical: The Ethyl 2-oxovalerate could be obtained by the reactant of α-Azido-valeriansaeure-aethylester. This reaction needs the reagent of lithium ethoxide, and the solvent of tetrahydrofuran, ethanol. The yield is 78 %.
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Uses of this chemical: The Ethyl 2-oxovalerate could react with carbamic acid benzyl ester, and obtain the 2-benzyloxycarbonylamino-pent-2-enoic acid ethyl ester. This reaction needs the reagent of POCl3, and the solvent of benzene. The yield is 69 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(C(=O)OCC)CCC
2.InChI: InChI=1/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3-5H2,1-2H3
3.InChIKey: YERWBBMSDMSDKT-UHFFFAOYAX