Ethyl 3-ethylpentanoate

Base Information

• Chemical Name: Ethyl 3-ethylpentanoate
• CAS No.: 80246-72-6
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• European Community (EC) Number: 824-397-2
• Nikkaji Number: J1.877.169A

Synonyms:ethyl 3-ethylpentanoate;80246-72-6;3-Ethylpentanoic acid ethyl ester;ethyl3-ethylpentanoate;SCHEMBL1456370;RQPGXPUCYFZPGQ-UHFFFAOYSA-N;AKOS006315398;CS-0238885;EN300-201663;Z1198333210

Chemical Property of Ethyl 3-ethylpentanoate

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 106

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)CC(=O)OCC

Technology Process of Ethyl 3-ethylpentanoate

There total 2 articles about Ethyl 3-ethylpentanoate 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: 50.0%

diazoacetic acid ethyl ester (623-73-4) + pentane (109-66-0,8031-35-4,9078-70-0) → ethyl 3-methylhexanoate (41692-47-1) + ethyl heptanoate (106-30-9) + ethyl-3-ethyl-pentanoate (80246-72-6)

Guidance literature:

With F₂₇-Tp(4Bo,3CF₂CF₃)Ag(thf); In carbon dioxide; at 40 ℃; under 152010 Torr; regioselective reaction; Supercritical conditions;

DOI:10.1126/science.1204131

Reference yield: 20.0%

diazoacetic acid ethyl ester (623-73-4) + pentane (109-66-0,8031-35-4,9078-70-0) → ethyl 3-methylhexanoate (41692-47-1) + ethyl heptanoate (106-30-9) + C11H20O4 + ethyl-3-ethyl-pentanoate (80246-72-6)

Guidance literature:

With C₁₅HBBr₃F₁₈N₆^(1-)*Ag⁽¹⁺⁾*C₄H₈O; In water; at 20 ℃; for 14h; regioselective reaction;

DOI:10.1021/acscatal.6b03669

Reference yield: 89.0%

ethyl-3-ethyl-pentanoate (80246-72-6) → 3-ethyl-1-pentanol (66225-51-2)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 1.5h; Ambient temperature;

DOI:10.1016/S0040-4020(01)85889-0

upstream raw materials:

diazoacetic acid ethyl ester

pentane

Downstream raw materials:

3-ethyl-1-pentanol

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