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Diethyl isobutylmalonate

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Name

Diethyl isobutylmalonate

EINECS 233-504-6
CAS No. 10203-58-4 Density 0.992 g/cm3
PSA 52.60000 LogP 1.77490
Solubility N/A Melting Point N/A
Formula C11H20O4 Boiling Point 255 °C at 760 mmHg
Molecular Weight 216.277 Flash Point 103.1 °C
Transport Information N/A Appearance clear liquid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 10203-58-4 (Diethyl isobutylmalonate) Hazard Symbols N/A
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;

Article Data 32

Diethyl isobutylmalonate 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

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