DIETHYL METHYL-ISO-PROPYLMALONATE

The Propanedioic acid,2-methyl-2-(1-methylethyl)-, 1,3-diethyl ester, with the CAS registry number 58447-69-1, is also known as Diethyl isopropyl(methyl)malonate. This chemical's molecular formula is C₁₁H₂₀O₄ and molecular weight is 216.27. What's more, its IUPAC name is diethyl 2-methyl-2-propan-2-ylpropanedioate.

Physical properties of Propanedioic acid,2-methyl-2-(1-methylethyl)-, 1,3-diethyl ester are: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 31.76; (6)ACD/BCF (pH 7.4): 31.76; (7)ACD/KOC (pH 5.5): 413.68; (8)ACD/KOC (pH 7.4): 413.68; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 56.48 cm³; (15)Molar Volume: 217.4 cm³; (16)Polarizability: 22.39×10^-24cm³; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.994 g/cm³; (19)Flash Point: 93.5 °C; (20)Enthalpy of Vaporization: 45.89 kJ/mol; (21)Boiling Point: 222.4 °C at 760 mmHg; (22)Vapour Pressure: 0.102 mmHg at 25°C.

Preparation: this chemical can be prepared by methylmalonic acid diethyl ester and -bromo-propane when they are heated. This reaction will need reagent NaOEt and solvent ethanol with the reaction time of 7 hours. The yield is about 75%.

Uses of Propanedioic acid,2-methyl-2-(1-methylethyl)-, 1,3-diethyl ester: it can be used to produce 5-isopropyl-5-methyl-pyrimidine-2,4,6-trione. It will need reagent NaOHEt and solvent ethanol with the reaction time of 8 hours. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)(C)C(C)C
(2)Std. InChI: InChI=1S/C11H20O4/c1-6-14-9(12)11(5,8(3)4)10(13)15-7-2/h8H,6-7H2,1-5H3
(3)Std. InChIKey: NQSVPQIOJRYMGQ-UHFFFAOYSA-NPropanedioic acid,2-methyl-2-(1-methylethyl)-, 1,3-diethyl ester: it can be used to produce 5-isopropyl-5-methyl-pyrimidine-2,4,6-trionePropanedioic acid,2-methyl-2-(1-methylethyl)-, 1,3-diethyl ester: it can be used to produce 5-isopropyl-5-methyl-pyrimidine-2,4,6-trione