DIETHYL ACETYLSUCCINATE

The CAS register number of Butanedioic acid,2-acetyl-, 1,4-diethyl ester is 1115-30-6. It also can be called as Succinic acid, acetyl-, diethyl ester and the IUPAC name about this chemical is diethyl 2-acetylbutanedioate. The molecular formula about this chemical is C₁₀H₁₆O₅ and the molecular weight is 216.23. It belongs to the following product categories, such as Pharmaceutical Intermediates; C10 to C11; Carbonyl Compounds; Esters and so on. When you are using it, please avoid contact with skin and eyes, and also you need avoid contact with oxides. If you want to store this chemical, please keep it in a closed container and store it in a dry, cool place.

Physical properties about Butanedioic acid,2-acetyl-, 1,4-diethyl ester are: (1)ACD/LogP: 1.69; (2)ACD/LogD (pH 5.5): 1.69; (3)ACD/LogD (pH 7.4): 1.69; (4)ACD/BCF (pH 5.5): 11.32; (5)ACD/BCF (pH 7.4): 11.31; (6)ACD/KOC (pH 5.5): 197.67; (7)ACD/KOC (pH 7.4): 197.55; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 69.67Ų; (11)Index of Refraction: 1.437; (12)Molar Refractivity: 51.91 cm³; (13)Molar Volume: 198 cm³; (14)Polarizability: 20.58x10^-24cm³; (15)Surface Tension: 35 dyne/cm; (16)Enthalpy of Vaporization: 49.25 kJ/mol; (17)Boiling Point: 255 °C at 760 mmHg; (18)Vapour Pressure: 0.0167 mmHg at 25°C.

Preparation: this chemical can be prepared by acetoacetic acid ethyl ester and chloroacetic acid ethyl ester. This reaction will need reagent KOH, catalyst benzyltriethylammoniumchloride (BTEAC). The reaction time is 1.5-2h with reaction temperature of 45 - 50 ℃. The yield is about 75%.

Uses of Butanedioic acid,2-acetyl-, 1,4-diethyl ester: it can be used to produce 4-oxo-pentanoic acid. This reaction will need reagent HCl.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)C)CC(=O)OCC
(2)InChI: InChI=1/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
(3)InChIKey: DVSDDICSXBCMQJ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
(5)Std. InChIKey: DVSDDICSXBCMQJ-UHFFFAOYSA-N