Propanoic acid,2,2-dimethyl-, 1,1-dimethylethyl ester (16474-43-4)

The tert-Butyl trimethylacetate is an organic compound with the formula C₉H₁₈O₂. The IUPAC name of this chemical is tert-butyl 2,2-dimethylpropanoate. With the CAS registry number 16474-43-4, it is also named as Propanoic acid, 2,2-dimethyl, 1,1-dimethylethyl ester. Besides, it is a clear colorless liquid, darkening during storage, which should be stored in a cool, dry place. When you are using it, avoid contact with skin and eyes.

Physical properties about tert-Butyl trimethylacetate are: (1)ACD/LogP: 2.63; (2)ACD/LogD (pH 5.5): 2.63; (3)ACD/LogD (pH 7.4): 2.63; (4)ACD/BCF (pH 5.5): 59.08; (5)ACD/BCF (pH 7.4): 59.08; (6)ACD/KOC (pH 5.5): 645.09; (7)ACD/KOC (pH 7.4): 645.09; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.417; (12)Molar Refractivity: 45.45 cm³; (13)Molar Volume: 180.6 cm³; (14)Polarizability: 18.01×10^-24cm³; (15)Surface Tension: 25.2 dyne/cm; (16)Density: 0.875 g/cm³; (17)Flash Point: 40.8 °C; (18)Enthalpy of Vaporization: 37.94 kJ/mol; (19)Boiling Point: 142.2 °C at 760 mmHg; (20)Vapour Pressure: 5.65 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-propionyl chloride and 2-methyl-propan-2-ol at temperature of 80 °C. This reaction will need reagent AgCN and solvent hexamethylphosphoric acid triamide.

Uses of tert-Butyl trimethylacetate: it can be used to produce 2,2-dimethyl-propionic acid and nitric acid tert-butyl ester at temperature of 0 °C. It will need reagent 100 percent HNO₃ and solvent CH₂Cl₂ with reaction time of 2 hours. The yield is about 91%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3
(3)InChIKey: VXHFNALHLRWIIU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3
(5)Std. InChIKey: VXHFNALHLRWIIU-UHFFFAOYSA-N