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CAS No.: | 29148-27-4 |
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Name: | DIETHYL 2-(P-TOLYL)MALONATE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C14H18O4 |
Molecular Weight: | 250.295 |
Synonyms: | Malonicacid, p-tolyl-, diethyl ester (8CI);Propanedioic acid, (4-methylphenyl)-,diethyl ester (9CI);Diethyl (4-methylphenyl)malonate;Diethyl2-(p-tolyl)malonate;Diethyl p-methylphenylmalonate;Diethyl p-tolylmalonate; |
Density: | 1.094 g/cm3 |
Boiling Point: | 321.2 °C at 760 mmHg |
Flash Point: | 151.8 °C |
PSA: | 52.60000 |
LogP: | 2.20480 |
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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