Hex-3-enyl hexanoate

Base Information

• Chemical Name: Hex-3-enyl hexanoate
• CAS No.: 56922-82-8
• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.305
• European Community (EC) Number: 282-819-5,260-444-8
• UNII: 4A4GL78VUN
• DSSTox Substance ID: DTXSID901020175
• Nikkaji Number: J118.169F,J118.170J
• Wikidata: Q27259331
• Mol file: 56922-82-8.mol

Synonyms:Hex-3-enyl hexanoate;3-Hexenyl hexanoate;trans-3-Hexenyl caproate;[(E)-hex-3-enyl] hexanoate;56922-82-8;(E)-Hex-3-enyl hexanoate;EINECS 282-819-5;UNII-9K0X3I1C0O;3-Hexenyl hexanoate, (3E)-;trans-3-Hexenyl hexanoate;84434-19-5;UNII-4A4GL78VUN;Hexanoic acid, 3-hexenyl ester, (E)-;4A4GL78VUN;9K0X3I1C0O;EINECS 260-444-8;Hexanoic acid, 3-hexenyl ester;(3E)-3-hexenyl hexanoate;Caproic acid 3-hexenyl ester;trans-3-hexen-1-yl caproate;(z)-3-hexen-1-yl caproate;SCHEMBL310614;SCHEMBL21598309;(E)-3-Hexen-1-ol, hexanoate;RGACQXBDYBCJCY-FNORWQNLSA-N;DTXSID901020175;Hexanoic acid (E)-3-hexenyl ester;AKOS006228672;Hexanoic acid, (3E)-3-hexenyl ester;HEXANOIC ACID, (3E)-3-HEXEN-1-YL ESTER;Q27259331

Chemical Property of Hex-3-enyl hexanoate

Chemical Property:

• Vapor Pressure: 0.0156mmHg at 25°C
• Boiling Point: 256.2°C at 760 mmHg
• Flash Point: 86.7°C
• PSA: 26.30000
• Density: 0.886g/cm³
• LogP: 3.46620
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 198.161979940
• Heavy Atom Count: 14
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

(3E)-HEX-3-EN-1-YL HEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC(=O)OCCC=CCC
• Isomeric SMILES: CCCCCC(=O)OCC/C=C/CC

Technology Process of Hex-3-enyl hexanoate

There total 3 articles about Hex-3-enyl hexanoate 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:

(Z)-3-Hexen-1-ol (928-96-1) + hexanoic acid (142-62-1) → (Z)-hexanoic acid 3-hexenyl ester (31501-11-8,56922-82-8)

Guidance literature:

With rapeseed lipase acetone powder; In hexane; at 40 ℃; for 48h; Enzymatic reaction;

DOI:10.1016/j.molcatb.2010.09.011

Reference yield:

(Z)-3-Hexen-1-ol (928-96-1) + butyl hexanoate (626-82-4) → (Z)-hexanoic acid 3-hexenyl ester (31501-11-8,56922-82-8)

Guidance literature:

With rape seed lipase; In hexane; at 40 ℃; for 72h; Enzymatic reaction;

Reference yield:

→ (Z)-hexanoic acid 3-hexenyl ester (31501-11-8,56922-82-8)

Guidance literature:

entspr. Hexenol, Capronsaeure;

upstream raw materials:

(Z)-3-Hexen-1-ol

hexanoic acid

butyl hexanoate

Refernces

• 1、 Liaquat, Muhammad. "Optimized synthesis of (Z)-3-hexen-1-yl caproate using germinated rapeseed lipase in organic solvent". scheme or table. p. 59 - 65. Retrieved 2011/07/31.