Diethyl ethyl(1-methylbutyl)malonate supplier

Name
Diethyl ethyl(1-methylbutyl)malonate
EINECS 200-981-7
CAS No. 76-72-2
Article Data12
CAS DataBase
Density 0.967 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
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;
PSA 52.60000
LogP 2.94520

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

: 6032-29-7
(+/-)-2-pentanol

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium carbonate; phosphorus tribromide / 5 h / -15 - 150 °C 2: sodium ethanolate / ethanol; ethyl acetate / 5 h / 75 - 125 °C View Scheme

: 107-81-3
2-bromopentane

: 133-13-1
ethyl diethyl malonate

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

Conditions

Conditions	Yield
With sodium ethanolate In ethanol; ethyl acetate at 75 - 125℃; for 5h;	217.3 g

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

: 57-13-6
urea

: 76-74-4
pentobarbital

Conditions

Conditions	Yield
With tetraethylammonium perchlorate In N,N-dimethyl-formamide Ambient temperature; electrolysis;	27%
With sodium methylate In methanol; ethanol; ethyl acetate at 135 - 140℃;	99.3 g
With sodium methylate In methanol; ethyl acetate at 60 - 140℃;	99.6 g

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

: 141-52-6
sodium ethanolate

: 106593-73-1
2-ethyl-3-methyl-hexanoic acid ethyl ester

Conditions

Conditions	Yield
at 220 - 230℃; inactive form;

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

: 99868-16-3
2-ethyl-2-(1-methyl-butyl)-propane-1,3-diol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; diethyl ether

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

: 106593-73-1
2-ethyl-3-methyl-hexanoic acid ethyl ester

Conditions

Conditions	Yield
With sodium ethanolate at 220 - 230℃;

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

: 408536-20-9
ethyl-(1-methyl-butyl)-malonic acid

Conditions

Conditions	Yield
With potassium hydroxide

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

: 66794-04-5
2-ethyl-3-methyl-hexan-1-ol

Conditions

Conditions	Yield
With copper-chromium barium oxide at 250℃; under 128714 Torr; Hydrogenation;
With i-Amyl alcohol; sodium; xylene

: 5022-67-3
<(35)S>-Thiourea

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

: <35S>-thiopental

Conditions

Conditions	Yield
With sodium ethanolate

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

copper-chromium barium oxide: copper-chromium barium oxide

: 66794-04-5
2-ethyl-3-methyl-hexan-1-ol

Conditions

Conditions	Yield
at 250℃; under 128714 Torr; Hydrogenation; inactive form;

: 56-23-5
tetrachloromethane

: 123-51-3
i-Amyl alcohol

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

sodium: sodium

: 66794-04-5
2-ethyl-3-methyl-hexan-1-ol

...Expand

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

: 3-(2-ethyl-3-methyl-hexyloxy)-propane-1,2-diol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium; xylene; isopentyl alcohol 2: sodium ethylate; ethanol View Scheme

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

: 74581-94-5
2-ethyl-3-methylhexanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium ethylate / 220 - 230 °C 2: durch Verseifen View Scheme

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

: 74581-91-2
2-ethyl-2-(1-methylbutyl)propanediamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aq.-ethanolic KOH-solution 2: thionyl chloride / Behandeln des Reaktionsprodukts mit Ammoniak in Aether View Scheme

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

: 106686-60-6
Ethyl(1-methylbutyl)malonuric Acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aq.-ethanolic KOH-solution 2: aqueous sulfuric acid View Scheme

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

: ethyl-(1-methyl-butyl)-malonic acid methyl ester ureide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: aq.-ethanolic KOH-solution 2: aqueous sulfuric acid 3: diethyl ether View Scheme

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

Product Name

Diethyl ethyl(1-methylbutyl)malonate

Synthetic route

Diethyl ethyl(1-methylbutyl)malonate Specification

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