Hexanoic acid,2-acetyl-, ethyl ester (1540-29-0)

The IUPAC name of Ethyl 2-acetylhexanoate is Ethyl 2-acetylhexanoate. With the CAS registry number 1540-29-0, it is also named as Hexanoic acid, 2-acetyl-, ethyl ester. The product's category is Drug Intermediates. Besides, it is transparent oily liquid, which should be stored in a cool and dry place. You should keep container tightly sealed. And you should ensure that the workplaces have good ventilation or exhaust. In addition, its molecular formula is C₁₀H₁₈O₃ and molecular weight is 186.25. Moreover, when you are using this chemical, please avoid contact with skin and eyes. 

The other characteristics of this product can be summarized as: (1)EINECS: 216-271-5; (2)ACD/LogP: 2.66; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.66; (5)ACD/LogD (pH 7.4): 2.66; (6)ACD/BCF (pH 5.5): 61.62; (7)ACD/BCF (pH 7.4): 61.62; (8)ACD/KOC (pH 5.5): 664.81; (9)ACD/KOC (pH 7.4): 664.8; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 7; (13)Polar Surface Area: 43.37 Å²; (14)Index of Refraction: 1.428; (15)Molar Refractivity: 50.14 cm³; (16)Molar Volume: 194.5 cm³; (17)Polarizability: 19.87×10^-24cm³; (18)Surface Tension: 30.4 dyne/cm; (19)Density: 0.957 g/cm³; (20)Flash Point: 89.1 °C; (21)Enthalpy of Vaporization: 45.79 kJ/mol; (22)Boiling Point: 221.5 °C at 760 mmHg; (23)Vapour Pressure: 0.107 mmHg at 25 °C.

Preparation of Ethyl 2-acetylhexanoate: you should add anhydrous Ethanol in the reactor, and then add small piece of Sodium metal in 3-4h. After all Sodium dissolved, you should start to stir and heat to reflux. Afer that, you can add 1-Bromobutane in reaction liquid, and then stir reflux reaction about 10h. After the reaction, please cool down and filter, and then wash precipitation with Ethanol. Then you can amalgamate the reaction liquid and washing liquid. After all, first please steam ethanol out, and then reduce pressure distillation to get the product. The reaction equation is is as follows:
CH₃COCH₂COOC₂H₅+C₄H₉Br+CH₃CH₂ONa→CH₃COCH(C₄H₉)COOC₂H₅+NaBr+C₂H₅OH

Uses of Ethyl 2-acetylhexanoate: this chemical is intermediate of fungicide dimethyl ethyl phenol and ethyl phenol. Furthermore, it can be used for producting Heptan-2-one.



This reaction needs Benzene, Ethanol, 18-Crown-6 and potassium hydroxide at room temperature for 16 hours. The yield is 86 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(C(C(=O)OCC)CCCC)C
(2)InChI:InChI=1/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
(3)InChIKey:ZTOQBHVLCJERBS-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
(5)Std. InChIKey:ZTOQBHVLCJERBS-UHFFFAOYSA-N