Methyl 2,2-dimethylacetoacetate

The Methyl 2,2-dimethylacetoacetate, with the CAS registry number of 38923-57-8, is also known as 2,2-Dimethyl-3-oxobutanoic acid methyl ester. Its EINECS registry number is 254-189-1. The molecular formula of this chemical is C₇H₁₂O₃ and its molecular weight is 144.17. What's more, its IUPAC name is Methyl 2,2-dimethyl-3-oxobutanoate. In addition, it must be tightly closed in a dry, cool place.

Physical properties about Methyl 2,2-dimethylacetoacetate are: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.75; (6)ACD/BCF (pH 7.4): 2.75; (7)ACD/KOC (pH 5.5): 71.88; (8)ACD/KOC (pH 7.4): 71.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 36.24 cm³; (15)Molar Volume: 144.7 cm³; (16)Polarizability: 14.37×10^-24 cm³; (17)Surface Tension: 28.8 dyne/cm; (18)Density: 0.996 g/cm³; (19)Flash Point: 58.7 °C; (20)Enthalpy of Vaporization: 40.54 kJ/mol; (21)Boiling Point: 169 °C at 760 mmHg; (22)Vapour Pressure: 1.58 mmHg at 25 °C.

Preparation of Methyl 2,2-dimethylacetoacetate: this chemical is prepared by reaction of Acetoacetic acid methyl ester with Iodomethane. The reaction needs reagent KOtBu and solvent 2-Methyl-propan-2-ol.

Uses of Methyl 2,2-dimethylacetoacetate: it is used to produce other chemicals. For example, it is used to produce 3-Hydroxy-2,2-dimethyl-butyric acid methyl ester. This reaction needs reagent NaBH₄ and solvent Methanol. The yield is about 91 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C(C(=O)OC)(C)C)C
(2) InChI: InChI=1/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3
(3) InChIKey: LVSDLZIEHYYLTC-UHFFFAOYAP