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| CAS No.: | 5398-08-3 |
|---|---|
| Name: | Diethyl isoamylmalonate |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C12H22O4 |
| Molecular Weight: | 230.304 |
| Synonyms: | Malonicacid, isopentyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid,(3-methylbutyl)-, diethyl ester (9CI);(3-Methylbutyl)propanedioic acid diethylester;Diethyl 2-isopentylmalonate;Diethyl 3-methylbutylmalonate;Diethylisoamylmalonate;Diethyl isopentylmalonate;NSC 4569; |
| EINECS: | 226-424-8 |
| Density: | 0.982 g/cm3 |
| Melting Point: | 6oC |
| Boiling Point: | 241 °C at 760 mmHg |
| Flash Point: | 109.8 °C |
| Appearance: | Liquid. |
| Safety: | 23-24/25 |
| PSA: | 52.60000 |
| LogP: | 2.16500 |
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Specification
This chemical is called Diethyl isoamylmalonate, and it can also be named as propanedioic acid, 2-(3-methylbutyl)-, diethyl ester. With the molecular formula of C12H22O4, its molecular weight is 230.30. The CAS registry number of this chemical is 5398-08-3, and its product category is Malonate Ramification Products.
Other characteristics of the Diethyl isoamylmalonate can be summarised as followings: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 110.64; (6)ACD/BCF (pH 7.4): 110.64; (7)ACD/KOC (pH 5.5): 1010.75; (8)ACD/KOC (pH 7.4): 1010.75; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 61.11 cm3; (15)Molar Volume: 234.3 cm3; (16)Polarizability: 24.22×10-24cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 0.982 g/cm3; (19)Flash Point: 109.8 °C; (20)Enthalpy of Vaporization: 47.79 kJ/mol; (21)Boiling Point: 241 °C at 760 mmHg; (22)Vapour Pressure: 0.0368 mmHg at 25°C.
Production method of this chemical: The Diethyl isoamylmalonate could be obtained the reactants of 1-bromo-3-methyl-butane and malonic acid diethyl ester. This reaction needs the reagent of sodium ethoxide, and the solvent of ethanol. The yield is 78 %. In addition, this reaction should be taken for 4 hours at the temperature of 90 °C.
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Uses of this chemical: The Diethyl isoamylmalonate could react with thiourea, and obtain the 5-isopentyl-2-thio-barbituric acid. This reaction needs the reagent of NaOEt, and the solvent of ethanol. The yield is 66 %. In additon, this reaction should be taken for 5 hours at the temperature of 80°C.
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When you are using this chemical, please be cautious about it as the following: Do not breathe vapour. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)C(C(=O)OCC)CCC(C)C
2.InChI: InChI=1/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3
3.InChIKey: MPJCIHOJXMCSIM-UHFFFAOYAA