DIETHYL ETHYLIDENEMALONATE

The Propanedioic acid,2-ethylidene-, 1,3-diethyl ester, with the CAS registry number 1462-12-0, is also known as Ethyl 2-ethoxycarbonyl-2-butenoate. It belongs to the product categories of C₈ to C₉; Carbonyl Compounds; Esters. Its EINECS number is 215-965-5. This chemical's molecular formula is C₉H₁₄O₄ and molecular weight is 186.21. What's more, its IUPAC name is diethyl 2-ethylidenepropanedioate. When using it, you should avoid contact with skin and eyes. It should be sealed and stored in a cool and dry place. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of Propanedioic acid,2-ethylidene-, 1,3-diethyl ester are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.43; (6)ACD/BCF (pH 7.4): 29.43; (7)ACD/KOC (pH 5.5): 391.68; (8)ACD/KOC (pH 7.4): 391.68; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 47.19 cm³; (15)Molar Volume: 177.4 cm³; (16)Polarizability: 18.7×10^-24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 1.049 g/cm³; (19)Flash Point: 85.1 °C; (20)Enthalpy of Vaporization: 46.88 kJ/mol; (21)Boiling Point: 232.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0601 mmHg at 25°C.

Preparation of Propanedioic acid,2-ethylidene-, 1,3-diethyl ester: this chemical can be prepared by acetaldehyde and malonic acid diethyl ester at the temperature of 100 °C. This reaction will need reagent acetic anhydride with the reaction time of 20 hours. The yield is about 79.5%.

Uses of Propanedioic acid,2-ethylidene-, 1,3-diethyl ester: it can be used to produce (1,2-dimethyl-propyl)-malonic acid diethyl ester by irradiation. It will need reagent Zn(Cu) and solvent ethanol with the reaction time of 1 hour. The yield is about 63%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(=CC)C(=O)OCC
(2)InChI: InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3
(3)InChIKey: LBBAWVLUOZVYCC-UHFFFAOYSA-N