Pentanoic acid,4,4-dimethyl-3-oxo-, ethyl ester (17094-34-7)

The Ethyl pivaloylacetate with the CAS number 17094-34-7 is also called Pentanoic acid,4,4-dimethyl-3-oxo-, ethyl ester. Both the systematic name and IUPAC name are ethyl 4,4-dimethyl-3-oxopentanoate. Its molecular formula is C₉H₁₆O₃. The EINECS registry number is 241-162-4. While using this chemical, you should not breathe vapour and avoid it contact with skin and eyes.

The properties of the Ethyl pivaloylacetate are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.69; (6)ACD/BCF (pH 7.4): 17.68; (7)ACD/KOC (pH 5.5): 272.09; (8)ACD/KOC (pH 7.4): 271.99; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 45.51 cm³; (15)Molar Volume: 177.7 cm³; (16)Polarizability: 18.04×10^-24cm³; (17)Surface Tension: 29.7 dyne/cm; (18)Enthalpy of Vaporization: 43.51 kJ/mol; (19)Vapour Pressure: 0.352 mmHg at 25°C.

Uses: This chemical can react with 1-bromo-propyne to prepare 2-(2,2-dimethyl-propionyl)-pent-3-ynoic acid ethyl ester. This reaction needs reagent K₂CO₃ and solvent acetone at heating condition. The reaction time is 424 hours. The yield is 87%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(C)(C)C)CC(=O)OCC
(2)InChI: InChI=1/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
(3)InChIKey: VUYNTIDSHCJIKF-UHFFFAOYAQ