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23000-12-6

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Basic Information
CAS No.: 23000-12-6
Name: Ethanone, 1-(2,5-dimethyl-4-oxazolyl)- (9CI)
Article Data: 6
Molecular Structure:
Molecular Structure of 23000-12-6 (Ethanone, 1-(2,5-dimethyl-4-oxazolyl)- (9CI))
Formula: C7H9NO2
Molecular Weight: 139.154
Synonyms: Ketone,2,5-dimethyl-4-oxazolyl methyl (8CI);4-Acetyl-2,5-dimethyloxazole;
Density: 1.074 g/cm3
Melting Point: 49 °C
Boiling Point: 203.678 °C at 760 mmHg
Flash Point: 76.982 °C
PSA: 43.10000
LogP: 1.49400
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Specification

The Ethanone,1-(2,5-dimethyl-4-oxazolyl)-, with the CAS registry number 23000-12-6, is also known as 1-(2,5-Dimethyl-4-Oxazolyl) Ethanone. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C7H9NO2 and molecular weight is 139.1519. Its systematic name is called 1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone.

Physical properties of Ethanone,1-(2,5-dimethyl-4-oxazolyl)-: (1)ACD/LogP: 0.21; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 31; (5)ACD/KOC (pH 7.4): 31; (6)#H bond acceptors: 3; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.473; (9)Molar Refractivity: 36.322 cm3; (10)Molar Volume: 129.532 cm3; (11)Surface Tension: 35.361 dyne/cm; (12)Density: 1.074 g/cm3; (13)Flash Point: 76.982 °C; (14)Enthalpy of Vaporization: 43.99 kJ/mol; (15)Boiling Point: 203.678 °C at 760 mmHg; (16)Vapour Pressure: 0.274 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-acetyl-1-amino-pentane-2,4-dione. This reaction will need reagent conc. H2SO4 and solvent acetic anhydride. The reaction time is 2 hours with reaction temperature of 20 - 60 °C. The yield is about 65%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(nc(o1)C)C(=O)C
(2)InChI: InChI=1/C7H9NO2/c1-4(9)7-5(2)10-6(3)8-7/h1-3H3
(3)InChIKey: XWLBBTGITHATTI-UHFFFAOYAY