ETHYL 2-METHYL-4,4,4-TRIFLUOROACETOACETATE

The Ethyl 2-methyl-4,4,4-trifluoroacetoacetate with cas registry number of 344-00-3, has the systematic name of ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate. And it is also named butanoic acid, 4,4,4-trifluoro-2-methyl-3-oxo-, ethyl ester. Its refractive index is 1.374.

Physical properties about this chemical are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 81.04; (6)ACD/BCF (pH 7.4): 79.17; (7)ACD/KOC (pH 5.5): 808.75; (8)ACD/KOC (pH 7.4): 790.07; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.372; (14)Molar Refractivity: 36.69 cm³; (15)Molar Volume: 161.4 cm³; (16)Polarizability: 14.54×10^-24cm³; (17)Surface Tension: 25.1 dyne/cm; (18)Enthalpy of Vaporization: 39.67 kJ/mol; (19)Vapour Pressure: 2.42 mmHg at 25°C.

Preparation: this chemical can be prepared by 4,4,4-trifluoro-3-oxo-butyric acid ethyl ester and iodomethane. This reaction will need reagent NaH, KI and solvent acetone. The reaction time is 72 hour(s). The yield is about 50%.

Uses of 4,4,4-trifluoro-2-methyl-3-oxo-butyric acid ethyl ester: it can be used to produce 4,4,4-trifluoro-N-hydroxy-2-methyl-3-oxo-butyramide. This reaction will need reagent NaOH, NH2OH*HCl  and solvent H2O. The reaction time is 1.5 hour(s) with reaction temperature of 0 ℃. The yield is about 61%.

When you are using this chemical, please be cautious about it as the following:
The Ethyl 2-methyl-4,4,4-trifluoroacetoacetate is flammable, and it irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(C(C(=O)OCC)C)C(F)(F)F;
(2)InChI: InChI=1/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3;
(3)InChIKey: YLRGPBKEZVHOAW-UHFFFAOYAC;
(4)Std. InChI: InChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3;
(5)Std. InChIKey: YLRGPBKEZVHOAW-UHFFFAOYSA-N