Butanoic acid,2-acetyl-3-methyl-, ethyl ester (1522-46-9)

The cas register number of Ethyl 2-isopropylacetoacetate is 1522-46-9. It also can be called as Ethyl 2-acetyl-3-methylbutanoate and the IUPAC Name about this chemical is ethyl 2-acetyl-3-methylbutanoate. It belongs to the following product categories, such as C₈ to C₉, Carbonyl Compounds, Esters and so on. When using this chemical, please not breathe vapour and avoid contact with skin and eyes.

Physical properties about Ethyl 2-isopropylacetoacetate are: (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): 1.94; (3)ACD/LogD (pH 7.4): 1.94; (4)ACD/BCF (pH 5.5): 17.62; (5)ACD/BCF (pH 7.4): 17.62; (6)ACD/KOC (pH 5.5): 271.38; (7)ACD/KOC (pH 7.4): 271.37; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 43.37 Å²; (11)Index of Refraction: 1.423; (12)Molar Refractivity: 45.46 cm³; (13)Molar Volume: 178.4 cm³; (14)Polarizability: 18.02x10^-24cm³; (15)Surface Tension: 29.1 dyne/cm; (16)Enthalpy of Vaporization: 44.34 kJ/mol; (17)Vapour Pressure: 0.229 mmHg at 25°C.

Preparation: this chemical can be prepared by acetoacetic acid ethyl ester and 2-bromo-propane. This reaction will need reagent potassium tert-pentylate.

Uses of Ethyl 2-isopropylacetoacetate: it can be used to produce 4-isopropyl-3-methyl-2H-isoxazol-5-one. This reaction will need reagent NH₂OH * HCl, NaOAc and solvent ethanol, H₂O. The yield is about 71%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(C(C)C)C(=O)C
(2)InChI: InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
(3)InChIKey: DMIFFKCVURTPTG-UHFFFAOYSA-N