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| CAS No.: | 10203-58-4 |
|---|---|
| Name: | Diethyl isobutylmalonate |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C11H20O4 |
| Molecular Weight: | 216.277 |
| Synonyms: | Malonicacid, isobutyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid,(2-methylpropyl)-, diethyl ester (9CI);(2-Methylpropyl)propanedioic aciddiethyl ester;Ethyl2-ethoxycarbonyl-4-methylvalerate;NSC 68522;diethyl (2-methylpropyl)propanedioate;diethyl 2-(2-methylpropyl)propanedioate;propanedioic acid, 2-(2-methylpropyl)-, diethyl ester; |
| EINECS: | 233-504-6 |
| Density: | 0.992 g/cm3 |
| Boiling Point: | 255 °C at 760 mmHg |
| Flash Point: | 103.1 °C |
| Appearance: | clear liquid |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 1.77490 |
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Specification
The Diethyl isobutylmalonate, with the CAS registry number 10203-58-4 and EINECS registry number 233-504-6, has the IUPAC name of diethyl 2-(2-methylpropyl)propanedioate. It belongs to the product category of Pharmaceutical Intermediates, and the molecular formula of the chemical is C11H20O4. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The physical properties of Diethyl isobutylmalonate are as followings: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.66; (6)ACD/BCF (pH 7.4): 43.66; (7)ACD/KOC (pH 5.5): 519.51; (8)ACD/KOC (pH 7.4): 519.5; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 56.47 cm3; (15)Molar Volume: 217.8 cm3; (16)Polarizability: 22.38×10-24cm3; (17)Surface Tension: 31 dyne/cm; (18)Density: 0.992 g/cm3; (19)Flash Point: 103.1 °C; (20)Enthalpy of Vaporization: 49.25 kJ/mol; (21)Boiling Point: 255 °C at 760 mmHg; (22)Vapour Pressure: 0.0167 mmHg at 25°C.
Uses of Diethyl isobutylmalonate: It can react with urea to produce 5-isobutyl-pyrimidine-2,4,6-trione. This reaction will need reagent NaOEt, and the menstruum ethanol. The reaction time is 6 hours with heating, and the yield is about 85%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)CC(C)C
(2)InChI: InChI=1/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3
(3)InChIKey: OFRFGNSZCYDFOH-UHFFFAOYAH