35166-20-2

The Ethanone,1-(3,5-dimethyl-4-isoxazolyl)- has the CAS registry number 35166-20-2. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C₇H₉NO₂ and molecular weight is 139.15. What's more, its systematic name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone. 

Physical properties of Ethanone,1-(3,5-dimethyl-4-isoxazolyl)- are: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 12; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 43.1 Å²; (9)Index of Refraction: 1.473; (10)Molar Refractivity: 36.322 cm³; (11)Molar Volume: 129.532 cm³; (12)Surface Tension: 35.361 dyne/cm; (13)Density: 1.074 g/cm³; (14)Flash Point: 95.198 °C; (15)Enthalpy of Vaporization: 47.052 kJ/mol; (16)Boiling Point: 233.797 °C at 760 mmHg; (17)Vapour Pressure: 0.055 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,5-dimethyl-isoxazole-4-carbonitrile, methylmagnesium iodide at the temperature of 35 °C. This reaction will need solvent diethyl ether with the reaction time of 4 hours. The yield is about 75%.

Uses of Ethanone,1-(3,5-dimethyl-4-isoxazolyl)-: it can be used to produce 1-(3,5-dimethyl-isoxazol-4-yl)-3-phenyl-propenone by heating. It will need reagent CH₃OH, Na with the reaction time of 2 min. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=NO1)C)C(=O)C
(2)InChI: InChI=1S/C7H9NO2/c1-4-7(5(2)9)6(3)10-8-4/h1-3H3
(3)InChIKey: LNOJLNSJFRTBHL-UHFFFAOYSA-N