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CAS No.: | 76-72-2 |
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Name: | Diethyl ethyl(1-methylbutyl)malonate |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C14H26O4 |
Molecular Weight: | 258.358 |
Synonyms: | Malonicacid, ethyl(1-methylbutyl)-, diethyl ester (6CI,7CI,8CI);Malonic acid, ethyl(a-methylbutyl)-, diethyl ester(3CI);Propanedioic acid, ethyl(1-methylbutyl)-, diethyl ester (9CI);NSC 10824; |
EINECS: | 200-981-7 |
Density: | 0.967 g/cm3 |
Melting Point: | 155-157 |
Boiling Point: | 267.6 °C at 760 mmHg |
Flash Point: | 114.2 °C |
Hazard Symbols: | Xi |
PSA: | 52.60000 |
LogP: | 2.94520 |
Conditions | Yield |
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With sodium t-butanolate; tert-butyl alcohol anschliessend Erwaermen mit Aethylbromid; |
Conditions | Yield |
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With sodium; toluene |
Conditions | Yield |
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With sodium hydride 1.) toluene, reflux; 2.) 110 deg C, 2.5 h; Yield given. Multistep reaction; |
Conditions | Yield |
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With sodium hydride 1.) toluene, reflux; 2.) 25 deg C, 36 h; Yield given. Multistep reaction; |
Conditions | Yield |
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With ethanol inactive form; |
diethyl ethyl(1-methyl-butyl)malonate
Conditions | Yield |
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With ethanol dextrorotatory form; |
diethyl ethyl(1-methyl-butyl)malonate
Conditions | Yield |
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With ethanol inactive form; | |
With ethanol inactive form; |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 2.) acetic acid / 1.) CH2Cl2, room temp., 40 min; 2.) room temp., 14 h 2: 1.) NaH / 1.) toluene, reflux; 2.) 110 deg C, 2.5 h View Scheme | |
Multi-step reaction with 2 steps 1: 2.) acetic acid / 1.) CH2Cl2, room temp., 40 min; 2.) room temp., 14 h 2: 1.) NaH / 1.) toluene, reflux; 2.) 25 deg C, 36 h View Scheme |
(S)-2-pentanol
diethyl ethyl(1-methyl-butyl)malonate
Conditions | Yield |
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Multi-step reaction with 2 steps 1: phosphorus; iodine 2: sodium; toluene View Scheme |
pentan-2-yl methanesulfonate
ethyl diethyl malonate
diethyl ethyl(1-methyl-butyl)malonate
Conditions | Yield |
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Stage #1: ethyl diethyl malonate With sodium ethanolate In ethanol; ethyl acetate at 125℃; for 2h; Stage #2: pentan-2-yl methanesulfonate In ethyl acetate; toluene at 40 - 135℃; for 5h; | 236.5 g |
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The Diethyl ethyl(1-methylbutyl)malonate with the cas number 76-72-2 is also called Propanedioic acid,2-ethyl-2-(1-methylbutyl)-,1,3-diethyl ester. The IUPAC name is diethyl 2-ethyl-2-pentan-2-ylpropanedioate. Its EINECS registry number is 200-981-7. The molecular formula is C14H26O4.
The properties of the chemical are: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.87; (4)ACD/LogD (pH 7.4): 3.87; (5)ACD/BCF (pH 5.5): 516.85; (6)ACD/BCF (pH 7.4): 516.85; (7)ACD/KOC (pH 5.5): 3046.7; (8)ACD/KOC (pH 7.4): 3046.7; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 70.38 cm3; (15)Molar Volume: 267 cm3; (16)Polarizability: 27.9×10-24cm3; (17)Surface Tension: 31.2 dyne/cm; (18)Enthalpy of Vaporization: 50.56 kJ/mol; (19)Vapour Pressure: 0.00808 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)(C(CCC)C)CC
(2)InChI: InChI=1/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3
(3)InChIKey: ZQGOJSLHZOKIBV-UHFFFAOYAO