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| CAS No.: | 1619-62-1 |
|---|---|
| Name: | DIETHYL DIMETHYLMALONATE |
| Article Data: | 52 |
| Molecular Structure: | |
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| Formula: | C9H16O4 |
| Molecular Weight: | 188.224 |
| Synonyms: | Malonicacid, dimethyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid, dimethyl-,diethyl ester (9CI);2,2-Bis(ethoxycarbonyl)propane;2,2-Dimethylmalonic aciddiethyl ester;Diethyl 2,2-dimethylmalonate;Diethyl dimethylmalonate;Dimethylmalonic acid diethyl ester;Dimethylpropanedioic acid diethyl ester;NSC 28462; |
| EINECS: | 216-582-6 |
| Density: | 0.991 g/mL at 25 °C(lit.) |
| Melting Point: | -30.4°C |
| Boiling Point: | 197 °C at 760 mmHg |
| Flash Point: | 71.1 °C |
| Appearance: | clear colourless liquid |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-52/53 |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 1.13880 |
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Specification
The Diethyl dimethylmalonate is an organic compound with the formula C9H16O4. The IUPAC name of this chemical is diethyl 2,2-dimethylpropanedioate. With the CAS registry number 1619-62-1, it is also named as Malonic acid, dimethyl-, diethyl ester. The product's categories are Pharmaceutical Intermediates; C8 to C9; Carbonyl Compounds; Esters. Besides, it is clear colourless liquid, which should be stored in a closed cool and dry place.
Physical properties about Diethyl dimethylmalonate are: (1)ACD/LogP: 1.40; (2)ACD/LogD (pH 5.5): 1.4; (3)ACD/LogD (pH 7.4): 1.4; (4)ACD/BCF (pH 5.5): 6.82; (5)ACD/BCF (pH 7.4): 6.82; (6)ACD/KOC (pH 5.5): 137.6; (7)ACD/KOC (pH 7.4): 137.6; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.426; (12)Molar Refractivity: 47.26 cm3; (13)Molar Volume: 184.1 cm3; (14)Polarizability: 18.73×10-24cm3; (15)Surface Tension: 31 dyne/cm; (16)Density: 1.022 g/cm3; (17)Flash Point: 71.1 °C; (18)Enthalpy of Vaporization: 43.32 kJ/mol; (19)Boiling Point: 197 °C at 760 mmHg; (20)Vapour Pressure: 0.387 mmHg at 25°C.
Preparation: this chemical can be prepared by malonic acid diethyl ester and iodomethane. This reaction will need reagent Al2O3/EtONa. The reaction time is 5 hours. The yield is about 78%.
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Uses of Diethyl dimethylmalonate: it can be used to produce 2-bromo-1-(4-chloro-phenyl)-propan-1-one at temperature of 5 - 20 °C. It will need reagent lithium alanate and diethyl ether.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)(C)C
(2)InChI: InChI=1/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3
(3)InChIKey: UELKSYXXNGHTSE-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3
(5)Std. InChIKey: UELKSYXXNGHTSE-UHFFFAOYSA-N