ETHYL TRIMETHYLACETOPYRUVATE

The Hexanoic acid,5,5-dimethyl-2,4-dioxo-, ethyl ester is an organic compound with the formula C₁₀H₁₆O₄. The IUPAC name of this chemical is ethyl 5,5-dimethyl-2,4-dioxohexanoate. With the CAS registry number 13395-36-3, it is also named as Trimethylacetopyruvic acid ethyl ester. Besides, it should be stored in a closed cool and well-ventilated place.

Physical properties about Hexanoic acid,5,5-dimethyl-2,4-dioxo-, ethyl ester are: (1)ACD/LogP: 1.04; (2)ACD/LogD (pH 5.5): 1.03; (3)ACD/LogD (pH 7.4): 0.48; (4)ACD/BCF (pH 5.5): 3.53; (5)ACD/BCF (pH 7.4): 1.01; (6)ACD/KOC (pH 5.5): 85.07; (7)ACD/KOC (pH 7.4): 24.23; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 60.44 Å²; (11)Index of Refraction: 1.437; (12)Molar Refractivity: 50.17 cm³; (13)Molar Volume: 191.3 cm³; (14)Polarizability: 19.89×10^-24cm³; (15)Surface Tension: 33.3 dyne/cm; (16)Density: 1.046 g/cm³; (17)Flash Point: 106.7 °C; (18)Enthalpy of Vaporization: 49.6 kJ/mol; (19)Boiling Point: 258.4 °C at 760 mmHg; (20)Vapour Pressure: 0.0137 mmHg at 25°C.

Preparation: this chemical can be prepared by oxalic acid diethyl ester and 3,3-dimethyl-butan-2-one. This reaction will need reagent sodium ethylate.

Uses of Hexanoic acid,5,5-dimethyl-2,4-dioxo-, ethyl ester: it can be used to produce 3-(1,1-dimethylethyl)-1-methyl-1H-pyrazole-5-carboxylic acid ethyl ester and 5-(1,1-dimethylethyl)-1-methyl-1H-pyrazole-3-carboxylic acid ethyl ester at ambient temperature. It will need solvent acetic acid with reaction time of 18 hours. The yield is about 69%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)OCC)CC(=O)C(C)(C)C
(2)InChI: InChI=1/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
(3)InChIKey: NIMKIMUBJFWPTD-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
(5)Std. InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N