Ethyl 2-ethylhexanoate

Base Information

• Chemical Name: Ethyl 2-ethylhexanoate
• CAS No.: 2983-37-1
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 2915900090
• European Community (EC) Number: 221-043-3
• UNII: G42R59N31I
• DSSTox Substance ID: DTXSID40863070
• Nikkaji Number: J183.032E
• Wikidata: Q27278712
• Metabolomics Workbench ID: 45377
• Mol file: 2983-37-1.mol

Synonyms:Ethyl 2-ethylhexanoate;2983-37-1;Ethyl 2-ethylcaproate;Hexanoic acid, 2-ethyl-, ethyl ester;irotyl;orris capronate;UNII-G42R59N31I;G42R59N31I;EINECS 221-043-3;AI3-33644;ethyl2-ethylhexanoate;Ethyl a-ethylcaproate;ethyl 2-ethyl hexanoate;Ethylalpha-ethylhexanoate;ethyl 2 - ethylhexanoate;Ethyl.alpha.-ethylhexanoate;SCHEMBL332831;FEMA NO. 4345;2-Ethylhexanoic acid ethyl ester;YXAGIRHBJJLWHW-UHFFFAOYSA-;DTXSID40863070;CHEBI:179548;ETHYL .ALPHA.-ETHYLCAPROATE;CAA98337;LMFA07010855;MFCD00462678;STL301769;AKOS009513432;ETHYL 2-ETHYLHEXANOATE [FHFI];DS-2570;CS-0152384;C74530;A876378;Q27278712

Chemical Property of Ethyl 2-ethylhexanoate

Chemical Property:

• Vapor Pressure: 0.413mmHg at 25°C
• Melting Point: -63.5°C (estimate)
• Refractive Index: 1.421
• Boiling Point: 195.7 °C at 760 mmHg
• Flash Point: 71.4 °C
• PSA: 26.30000
• Density: 0.872 g/cm³
• LogP: 2.76590
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Ethyl Acetate, Methanol (Slightly)
• Water Solubility.: 65mg/L at 20℃
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 121

Purity/Quality:

99.9% ^*data from raw suppliers

Ethyl2-Ethylhexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)C(=O)OCC
• Uses: Ethyl 2-Ethylhexanoate is the ethyl ester of 2-Ethylhexanoic acid which is widely used to prepare metal derivatives that are soluble in nonpolar organic solvents. These lipophilic metal-containing derivatives are used as catalysts in polymerizations.

Technology Process of Ethyl 2-ethylhexanoate

There total 17 articles about Ethyl 2-ethylhexanoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

d,l-2-ethylhexanal (123-05-7) + ethanol (64-17-5) → ethyl 2-ethylhexanoate (2983-37-1)

Guidance literature:

With dmap; 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone; C₂₃H₁₉Cl₃N₃⁽¹⁺⁾*Cl^(1-); benzoic acid; In tetrahydrofuran; at 20 ℃; for 5h;

DOI:10.1002/anie.202104712

Reference yield: 90.0%

ethyl 2-ethyl-3-phenylthiohexanoate (72653-57-7) → ethyl 2-ethylhexanoate (2983-37-1)

Guidance literature:

W-2 Raney nickel; In ethanol; acetone; at 20 ℃; for 2h;

DOI:10.1016/S0040-4020(01)86667-9

Reference yield: 34.1%

2-ethylhexanoic acid 3-methylbutyl ester + Ethyl isobutyrate (97-62-1) → ethyl 2-ethylhexanoate (2983-37-1)

Guidance literature:

With 1,1,3,3-tetra(3-methylbutyl)-1,3-di(3-methylbutoxy)distannoxane; at 160 - 180 ℃; for 360h; under 225.023 Torr; Large scale;

upstream raw materials:

ethanol

R-(-)-2-ethylhexanoic acid

(2S)-ethylhexanoic acid

3-ethyl hexanoic acid

Downstream raw materials:

2-Ethylhexyl alcohol

3-(iodomethyl)heptane

3-methylheptane

Refernces

• 1、 -. "Alkyl tin compound". Paragraph 0625; 0626. . Retrieved 2016/10/09.
• 2、 Takahashi, Kyoko,Shibagaki, Makoto,Matsushita, Hajime. "The Esterification of Carboxylic Acid with Alcohol over Hydrous Zirconium Oxide". . p. 2353 - 2361. Retrieved 2007/10/02.