trans-2-Hexenyl butyrate

Base Information

• Chemical Name: trans-2-Hexenyl butyrate
• CAS No.: 53398-83-7
• Molecular Formula: C10H18O2
• Molecular Weight: 170.252
• Hs Code.: 29156000
• European Community (EC) Number: 258-515-3
• UNII: Z60BMY964J
• DSSTox Substance ID: DTXSID90886052
• Nikkaji Number: J118.152A,J118.153J
• Wikidata: Q27295045
• Metabolomics Workbench ID: 4230
• Mol file: 53398-83-7.mol

Synonyms:trans-2-Hexenyl butyrate;53398-83-7;(E)-2-Hexenyl butyrate;[(E)-hex-2-enyl] butanoate;2-hexenyl butanoate;(E)-Hex-2-enyl butyrate;2-Hexenyl butyrate, (2E)-;Butanoic acid, 2-hexenyl ester, (E)-;(2E)-2-Hexenyl butyrate;Butanoic acid, (2E)-2-hexen-1-yl ester;trans-2-hexenyl butanoate;(E)-2-Hexenyl butanoate;Butanoic acid, (2E)-2-hexenyl ester;trans-2-Hexenyl n-butyrate;UNII-Z60BMY964J;(2E)-Hexen-1-yl butyrate;n-Butyric acid trans-2-hexen-1-yl ester;Z60BMY964J;(E)-Hex-2-en-1-yl butyrate;(E)-2-Hexen-1-ol, butanoate;EINECS 258-515-3;AI3-35967;WE(6:1(2E)/4:0);Butyric Acid trans-2-Hexenyl Ester;(E) - hex - 2 - enyl butyrate;(Z)-2-Hexenyl butanoate;Butyric acid 2-hexenyl ester;(e)-2-hexen-1-yl butyrate;SCHEMBL873581;SCHEMBL873582;(E)-Hex-2-en-1-ylbutyrate;FEMA NO. 3926;FEMA 3926;DTXSID90886052;(2E)-hex-2-en-1-yl butanoate;CHEBI:180204;PCGACKLJNBBQGM-UHFFFAOYSA-N;PCGACKLJNBBQGM-VOTSOKGWSA-N;2-Hexenyl butanoate, isomer # 1;2-Hexenyl Ester(z)-Butanoic Acid;LMFA07010585;MFCD00036546;(E)-2-HEXENYL BUTYRATE [FHFI];B1075;CS-0206600;trans-2-Hexenyl butyrate, >=96%, stabilized, FG;Q27295045;InChI=1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6

Chemical Property of trans-2-Hexenyl butyrate

Chemical Property:

• Vapor Pressure: 0.137mmHg at 25°C
• Refractive Index: n20/D 1.4325(lit.)
• Boiling Point: 216.8 °C at 760 mmHg
• Flash Point: 78.8 °C
• PSA: 26.30000
• Density: 0.892 g/cm³
• LogP: 2.68600
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

98% ^*data from raw suppliers

trans-2-Hexenyl butyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCCC=CCOC(=O)CCC
• Isomeric SMILES: CCC/C=C/COC(=O)CCC
• Uses: trans-2-Hexenyl butyrate is a sex pheromone.

Technology Process of trans-2-Hexenyl butyrate

There total 2 articles about trans-2-Hexenyl butyrate 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: 40.0%

(E)-2-Hexen-1-ol (928-95-0) + butyric acid (107-92-6) → butyric acid trans-2-hexene ester (53398-83-7,56922-77-1)

Guidance literature:

With sulfuric acid; In benzene; for 3h; Heating;

DOI:10.1023/A:1017536430239

Reference yield:

ethyl (E)-hex-2-enoate (27829-72-7) → butyric acid trans-2-hexene ester (53398-83-7,56922-77-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 55 percent / LiAlH₄ / diethyl ether / 3 h / 20 °C / Heating

2: 40 percent / aq. H₂SO₄ / benzene / 3 h / Heating

With lithium aluminium tetrahydride; sulfuric acid; In diethyl ether; benzene;

DOI:10.1023/A:1017536430239

upstream raw materials:

(E)-2-Hexen-1-ol

butyric acid

ethyl (E)-hex-2-enoate

Refernces