ETHYL 4-ACETYL-5-OXOHEXANOATE

The Hexanoic acid,4-acetyl-5-oxo-, ethyl ester, with the CAS registry number 2832-10-2, has the sydtematic name of ethyl 4-acetyl-5-oxohexanoate. It is a kind of clear yellow liquid, and belongs to the following product categories: Pharmacetical; C10 to C11; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C₁₀H₁₆O₄. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of Hexanoic acid,4-acetyl-5-oxo-, ethyl ester are as followings: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.62; (6)ACD/BCF (pH 7.4): 11.6; (7)ACD/KOC (pH 5.5): 201.38; (8)ACD/KOC (pH 7.4): 201.04; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 60.44 Å²; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 50.17 cm³; (15)Molar Volume: 191.7 cm³; (16)Polarizability: 19.88×10^-24cm³; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.044 g/cm³; (19)Flash Point: 131.6 °C; (20)Enthalpy of Vaporization: 51.29 kJ/mol; (21)Boiling Point: 274.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00538 mmHg at 25°C.

Preparation of Hexanoic acid,4-acetyl-5-oxo-, ethyl ester: This chemical can be prepared by pentane-2,4-dione and acrylic acid ethyl ester. The reaction will need reagent K₂CO₃. The reaction time is 3 hours with temperature of 100-110°C, and the yield is about 70%. 

Uses of Hexanoic acid,4-acetyl-5-oxo-, ethyl ester: It can react with hydroxyimino-malonic acid diethyl ester to produce 4-(2-ethoxycarbonyl-ethyl)-3,5-dimethyl-pyrrole-2-carboxylic acid ethyl ester. This reaction will need reagent NaOAc, glacial HOAc and Zn. The reaction time is 2 hours with heating, and the yield is about 75%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C(C(=O)C)CCC(=O)OCC)C
(2)InChI: InChI=1/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3
(3)InChIKey: YRSGDLIATOURQO-UHFFFAOYAI