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Cas Database

Name	Diethyl ethyl(1-methylbutyl)malonate	EINECS	200-981-7
CAS No.	76-72-2	Density	0.967 g/cm³
PSA	52.60000	LogP	2.94520
Solubility	N/A	Melting Point	155-157
Formula	C₁₄H₂₆O₄	Boiling Point	267.6 °C at 760 mmHg
Molecular Weight	258.358	Flash Point	114.2 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	Xi
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;	Article Data	12

Diethyl ethyl(1-methylbutyl)malonate Synthetic route

: 117-47-5
diethyl (1-methylbutyl)malonate

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
With sodium t-butanolate; tert-butyl alcohol anschliessend Erwaermen mit Aethylbromid;

: 637-97-8
2-iodopentane

: 133-13-1
ethyl diethyl malonate

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
With sodium; toluene

: 1-(1-Methylbutyl)-2,4,6-triphenylpyridinium tetrafluoroborate

: 133-13-1
ethyl diethyl malonate

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
With sodium hydride 1.) toluene, reflux; 2.) 110 deg C, 2.5 h; Yield given. Multistep reaction;

: 1-(1-Methylbutyl)-2,4-diphenyl-5,6-dihydrobenzoquinolinium tetrafluoroborate

: 133-13-1
ethyl diethyl malonate

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
With sodium hydride 1.) toluene, reflux; 2.) 25 deg C, 36 h; Yield given. Multistep reaction;

: 74-96-4
ethyl bromide

sodium compound of <1-methyl-butyl>-malonic acid diethyl ester: sodium compound of <1-methyl-butyl>-malonic acid diethyl ester

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
With ethanol inactive form;

sodium compound of ethylmalonic acid diethyl ester: sodium compound of ethylmalonic acid diethyl ester

active 2-bromo-pentane: active 2-bromo-pentane

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
With ethanol dextrorotatory form;

sodium compound of ethylmalonic acid diethyl ester: sodium compound of ethylmalonic acid diethyl ester

inactive 2-bromo-pentane: inactive 2-bromo-pentane

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
With ethanol inactive form;
With ethanol inactive form;

: 625-30-9
2-pentylamine

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
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

: 26184-62-3
(S)-2-pentanol

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: phosphorus; iodine 2: sodium; toluene View Scheme

: 4551-09-1
pentan-2-yl methanesulfonate

: 133-13-1
ethyl diethyl malonate

: 76-72-2
diethyl ethyl(1-methyl-butyl)malonate

Conditions

Conditions	Yield
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

Diethyl ethyl(1-methylbutyl)malonate Specification

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

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