3-OXOHEXANEDIOIC ACID DIETHYL ESTER

The Hexanedioic acid,3-oxo-, 1,6-diethyl ester, with the CAS registry number 7149-59-9 and EINECS registry number 230-479-3, has the systematic name and IUPAC name of diethyl 3-oxohexanedioate. It belongs to the product category of small molecule. And the molecular formula of the chemical is C₁₀H₁₆O₅. What's more, it should be stored at -20°C.

The characteristics of Hexanedioic acid,3-oxo-, 1,6-diethyl ester are as followings: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.44; (6)ACD/BCF (pH 7.4): 10.42; (7)ACD/KOC (pH 5.5): 186.49; (8)ACD/KOC (pH 7.4): 186.3; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 69.67 Å²; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 51.95 cm³; (15)Molar Volume: 197.6 cm³; (16)Polarizability: 20.59×10^-24cm³; (17)Surface Tension: 36 dyne/cm; (18)Density: 1.093 g/cm³; (19)Flash Point: 123.9 °C; (20)Enthalpy of Vaporization: 53.02 kJ/mol; (21)Boiling Point: 290.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00202 mmHg at 25°C.

Preparation of Hexanedioic acid,3-oxo-, 1,6-diethyl ester: This chemical can be prepared by ethanol and ethyl (E)-5-oxotetrahydrofuran-2-ylideneacetate. The reaction will need reagent EtONa. The reaction time is 2.5 hours with ambient temperature, and the yield is about 93%. 

Uses of Hexanedioic acid,3-oxo-, 1,6-diethyl ester: It can react with phenylmethanol to produce 3-oxo-adipic acid-6-ethyl ester-1-benzyl ester. The reaction time is 3 hours with temperature of 150-160°C, and the yield is about 97.5%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CCC(=O)OCC)CC(=O)OCC
(2)InChI: InChI=1/C10H16O5/c1-3-14-9(12)6-5-8(11)7-10(13)15-4-2/h3-7H2,1-2H3
(3)InChIKey: ONRIYMIXCUUSNS-UHFFFAOYAH