trans-2-Hexenyl acetate

Base Information

• Chemical Name: trans-2-Hexenyl acetate
• CAS No.: 2497-18-9
• Molecular Formula: C8H14O2
• Molecular Weight: 142.198
• Hs Code.: 29153900
• European Community (EC) Number: 233-223-9,219-680-7
• UNII: XDV436N45E
• DSSTox Substance ID: DTXSID40879237
• Nikkaji Number: J118.137H,J59.825I
• Wikidata: Q209406
• Metabolomics Workbench ID: 3823
• ChEMBL ID: CHEMBL2251453
• Mol file: 2497-18-9.mol

Synonyms:trans-2-Hexenyl acetate;2497-18-9;2-Hexenyl acetate;trans-Hex-2-enyl acetate;[(E)-hex-2-enyl] acetate;(E)-2-HEXENYL ACETATE;2-Hexen-1-ol, acetate;2-Hexenyl acetate, (2E)-;(E)-Hex-2-en-1-yl acetate;2-Hexen-1-yl-acetate;2-Hexen-1-ol, acetate, (E)-;(E)-Hex-2-enyl acetate;Trans-2-HEXENYLACETATE;(e)-2-hexen-1-yl acetate;2E-Hexenyl acetate;FEMA No. 2564;Hex-2-enyl acetate;(2E)-2-Hexenyl acetate;trans-2-hexen-1-yl acetate;2-Hexenyl acetate, trans-;2-Hexen-1-ol, 1-acetate, (2E)-;UNII-XDV436N45E;2-Hexen-1-ol, 1-acetate;XDV436N45E;Acetic Acid trans-2-Hexenyl Ester;EINECS 233-223-9;10094-40-3;BRN 1721851;4-02-00-00187 (Beilstein Handbook Reference);2-Hexen-1-yl acetate, trans-;2-Hexen-1-ol, acetate, (2E)-;EINECS 219-680-7;AI3-34393;hex-2-en-1-yl acetate;trans - hex - 2 - enyl acetate;2-hexen-1-ol, 1-acetato, (2e)-;2-Hexenol acetate;2-Hexen-1-ol acetate;hex - 2 - enyl acetate;Acetic acid (E)-2-hexenyl;(E)-2-hexen-1-ol acetate;SCHEMBL112504;SCHEMBL112505;trans-hex-2-en-1-yl acetate;CHEMBL2251453;trans-2-Hexenyl acetate, 98%;(2E)-hex-2-en-1-yl acetate;FEMA 2564;DTXSID40879237;CHEBI:141209;HRHOWZHRCRZVCU-AATRIKPKSA-N;(E)-Acetic acid hex-2-enyl ester;HEXEN-1-YL ACETATE [FHFI];LMFA07010178;MFCD00009474;acetic acid (E)-3-hexen-1-yl ester;(E)-2-HEXENYL ACETATE [FCC];CS-W018282;HEXEN-1-YL ACETATE, TRANS-2-;A0877;trans-2-Hexenyl acetate, >=98%, FCC, FG;E75960;A877753;Q209406;J-015756

Chemical Property of trans-2-Hexenyl acetate

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Vapor Pressure: 1.87mmHg at 25°C
• Melting Point: -65.52°C (estimate)
• Refractive Index: n20/D 1.427(lit.)
• Boiling Point: 165.5 °C at 760 mmHg
• Flash Point: 58.3 °C
• PSA: 26.30000
• Density: 0.901 g/cm³
• LogP: 1.90580
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

99% ^*data from raw suppliers

trans-2-Hexenyl Acetate >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC=CCOC(=O)C
• Isomeric SMILES: CCC/C=C/COC(=O)C
• Description: trans-2-Hexen-l-yl acetate has a pleasant, fruity odor and corresponding taste. This substance may be synthesized by heating at the boil l-bromohexen-2 -ol with sodium acetate and acetic acid.

Technology Process of trans-2-Hexenyl acetate

There total 31 articles about trans-2-Hexenyl acetate 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%

(E)-2-Hexen-1-ol (928-95-0) + acetic anhydride (108-24-7) → (E)-2-hexen-1-yl acetate (2497-18-9)

Guidance literature:

With scandium tris(trifluoromethanesulfonate); In acetonitrile; for 0.0833333h;

DOI:10.1016/j.tetlet.2003.11.034

Reference yield: 99.0%

(E)-2-Hexen-1-ol (928-95-0) + cyclohexanone O-acetyl oxime (19689-92-0) → (E)-2-hexen-1-yl acetate (2497-18-9)

Guidance literature:

With Cp*2Sm(THF)2; In toluene; for 0.1h; Ambient temperature;

DOI:10.1021/jo971204+

Reference yield: 91.0%

(E)-2-Hexen-1-ol (928-95-0) + acetyl chloride (75-36-5) → (E)-2-hexen-1-yl acetate (2497-18-9)

Guidance literature:

In dichloromethane; 1.) 0 deg C, 2.) room temperature, 1 h;

DOI:10.1016/S0040-4020(01)80747-X

upstream raw materials:

1-bromo-2-hexene

sodium acetate

1-hexene

acetic acid

Downstream raw materials:

trans-Hex-2-enyl phenyl selenide

1-[((E)-Hex-2-ene)-1-sulfonyl]-4-methyl-benzene

(R)-1-(hex-1-en-3-ylsulfonyl)-4-methylbenzene

ethyl 3-propylpent-4-enoate

Refernces

• 1、 Puchl'Ová, Eva,Szolcsányi, Peter. "Scalable green approach toward fragrant acetates". . . Retrieved 2020/08/07.
• 2、 Ahmed, Tonia S.,Grubbs, Robert H.. "Fast-initiating, ruthenium-based catalysts for improved activity in highly E-selective cross metathesis". supporting information. p. 1532 - 1537. Retrieved 2017/02/10.