DIETHYL 2-(P-TOLYL)MALONATE

The Propanedioicacid, 2-(4-methylphenyl)-, 1,3-diethyl ester, with the CAS registry number 29148-27-4, is also known as Diethyl (4-methylphenyl)malonate. It belongs to the product categories of Esters; Phenyls & Phenyl-Het; C12 to C63; Carbonyl Compounds. This chemical's molecular formula is C₁₄H₁₈O₄ and molecular weight is 250.29032. Its IUPAC name is called diethyl 2-(4-methylphenyl)propanedioate. What's more, the product should be sealed and stored in cool and dry place.

Physical properties of Propanedioicacid, 2-(4-methylphenyl)-, 1,3-diethyl ester: (1)ACD/LogP: 3.17; (2)ACD/LogD (pH 5.5): 3.17; (3)ACD/LogD (pH 7.4): 3.17; (4)ACD/BCF (pH 5.5): 149.94; (5)ACD/BCF (pH 7.4): 149.93; (6)ACD/KOC (pH 5.5): 1256.38; (7)ACD/KOC (pH 7.4): 1256.36; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.5; (11)Molar Refractivity: 67.34 cm³; (12)Molar Volume: 228.7 cm³; (13)Surface Tension: 38.1 dyne/cm; (14)Density: 1.094 g/cm³; (15)Flash Point: 151.8 °C; (16)Enthalpy of Vaporization: 56.29 kJ/mol; (17)Boiling Point: 321.2 °C at 760 mmHg; (18)Vapour Pressure: 0.000303 mmHg at 25°C.

Preparation of Propanedioicacid, 2-(4-methylphenyl)-, 1,3-diethyl ester: this chemical can be prepared by 1-bromo-4-methyl-benzene and malonic acid diethyl ester. This reaction will need reagents CuI, L-proline, Cs₂CO₃ and solvent dimethylsulfoxide. The reaction time is 36 hours with reaction temperature of 50 °C. The yield is about 81%.

Uses of Propanedioicacid, 2-(4-methylphenyl)-, 1,3-diethyl ester: it can be used to produce 2-(p-methylphenyl)-1,3-propanediol at ambient temperature. This reaction will need reagent LiAlH₄ and solvents diethyl ether, tetrahydrofuran with reaction time of 15 min.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(C1=CC=C(C=C1)C)C(=O)OCC
(2)InChI: InChI=1S/C14H18O4/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
(3)InChIKey: WGBSHZUHSDGHLV-UHFFFAOYSA-N