Allyl 2-ethylhexanoate

Base Information

• Chemical Name: Allyl 2-ethylhexanoate
• CAS No.: 58105-49-0
• Molecular Formula: C11H20 O2
• Molecular Weight: 184.279
• European Community (EC) Number: 261-129-8
• DSSTox Substance ID: DTXSID20973686
• Nikkaji Number: J296.880K
• Mol file: 58105-49-0.mol

Synonyms:Allyl 2-ethylhexanoate;58105-49-0;EINECS 261-129-8;AI3-23180;prop-2-enyl 2-ethylhexanoate;SCHEMBL1024024;DTXSID20973686;2-Ethylhexanoic acid 2-propenyl ester;PROP-2-EN-1-YL 2-ETHYLHEXANOATE;Hexanoic acid, 2-ethyl-, 2-propenyl ester;Hexanoic acid, 2-ethyl-, 21-propenyl ester

Chemical Property of Allyl 2-ethylhexanoate

Chemical Property:

• Vapor Pressure: 0.0718mmHg at 25°C
• Boiling Point: 228.8°C at 760 mmHg
• Flash Point: 89.4°C
• PSA: 26.30000
• Density: 0.881g/cm³
• LogP: 2.93200
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 152

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)C(=O)OCC=C

Technology Process of Allyl 2-ethylhexanoate

There total 5 articles about Allyl 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: 94.0%

allyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (80127-23-7) → allyl 2-ethylhexanoate (58105-49-0) + Penicillin G potassium (113-98-4)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium 2-ethylhexanoate; triphenylphosphine; In ethyl acetate; at 25 ℃; for 2h;

DOI:10.1021/jo00342a048

Reference yield: 90.0%

2-Ethylhexanoic acid (149-57-5) + Allyl acetate (591-87-7) → allyl 2-ethylhexanoate (58105-49-0)

Guidance literature:

With [Ir(1,5-cyclooctadiene)2]PF₆; In toluene; at 100 ℃; for 5h;

DOI:10.1021/jo049828k

Reference yield:

allyl alcohol (107-18-6) → allyl 2-ethylhexanoate (58105-49-0)

Guidance literature:

With pyridine; chloroform; zuletzt bei 4grad;

DOI:10.1021/ja01264a043

upstream raw materials:

allyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-Ethylhexanoic acid

Cyclopropylamine

allyl alcohol

Downstream raw materials:

allylbenzene

3-ethyl hexanoic acid

Refernces

• 1、 Banert, Klaus,Bunse, Michael,Engbert, Theodor,Gassen, Karl-Rudolf,Kurnianto, Apriana W.,Kirmse, Wolfgang. "Solvent effects in deamination reactions". . p. 272 - 278. Retrieved 2007/10/02.