Allyl stearate

Base Information

• Chemical Name: Allyl stearate
• CAS No.: 6289-31-2
• Molecular Formula: C21H40 O2
• Molecular Weight: 324.547
• Hs Code.: 2915709000
• European Community (EC) Number: 228-527-3
• NSC Number: 5642
• UNII: 201TK826D9
• DSSTox Substance ID: DTXSID50212055
• Nikkaji Number: J108.578F
• Wikidata: Q27253391
• Metabolomics Workbench ID: 127419
• ChEMBL ID: CHEMBL2229590
• Mol file: 6289-31-2.mol

Synonyms:Allyl stearate;6289-31-2;prop-2-enyl octadecanoate;Stearic acid, allyl ester;Octadecanoic acid, 2-propenyl ester;ALLYL OCTADECANOATE;UNII-201TK826D9;NSC-5642;EINECS 228-527-3;201TK826D9;Octadecanoic acid, 2-propen-1-yl ester;AI3-23189;Stearic acid allyl ester;ALLYL STEARATE [INCI];SCHEMBL195437;CHEMBL2229590;DTXSID50212055;NSC5642;NSC 5642;MFCD00048490;AS-77334;FT-0622011;D93519;Q27253391

Chemical Property of Allyl stearate

Chemical Property:

• Vapor Pressure: 1.21E-06mmHg at 25°C
• Melting Point: 37-38°C
• Boiling Point: 401.1°C at 760 mmHg
• Flash Point: 180.3°C
• PSA: 26.30000
• Density: 0.868g/cm³
• LogP: 6.97710
• XLogP3: 9.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 19
• Exact Mass: 324.302830514
• Heavy Atom Count: 23
• Complexity: 261

Purity/Quality:

98%min ^*data from raw suppliers

ALLYL STEARATE 95.00% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC=C

Technology Process of Allyl stearate

There total 9 articles about Allyl stearate 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: 99.0%

1,3-dichloro-2-propyl octadecanoate (7209-36-1) + butanone (78-93-3) → allyl stearate (6289-31-2)

Guidance literature:

With sodium iodide; at 115 ℃; for 48h;

DOI:10.1021/jf900097j

Reference yield: 93.0%

allyl alcohol (107-18-6) + stearic acid (57-11-4) → allyl stearate (6289-31-2)

Guidance literature:

With C₁₀H₁₀Zr⁽²⁺⁾*2CF₃O₃S^(1-)*C₄H₈O; at 80 ℃; for 24h; Sealed tube;

DOI:10.1021/acs.joc.0c00235

Reference yield: 66.0%

potassium stearate (593-29-3) + allyl bromide (106-95-6) → allyl stearate (6289-31-2)

Guidance literature:

tetrabutylammomium bromide; In dichloromethane; at 20 - 22 ℃; for 50h;

DOI:10.1007/BF00817604

upstream raw materials:

allyl iodid

silver⁽¹⁺⁾ stearate

naphthalene-2-sulfonate

allyl alcohol

Downstream raw materials:

octadecanoic acid 2,3-dihydroxypropyl ester

octadecanoic acid carboxymethyl ester

Refernces

• 1、 Boucher-Jacobs, Camille,Nicholas, Kenneth M.. "Oxo-rhenium-catalyzed deoxydehydration of polyols with hydroaromatic reductants". supporting information. p. 1985 - 1990. Retrieved 2015/06/08.
• 2、 Escriba, Marc,Barbut, Montserrat,Eras, Jordi,Canela, Ramon,Avilla, Jesus,Balcells, Merge. "Synthesis of allyl esters of fatty acids and their ovicidal effect on Cydia pomonella (L.)". experimental part. p. 4849 - 4853. Retrieved 2010/06/14.