Hexan-3-yl acetate

Base Information

• Chemical Name: Hexan-3-yl acetate
• CAS No.: 40780-64-1
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID70502041
• Nikkaji Number: J2.019.851F
• Wikidata: Q82354805
• Mol file: 40780-64-1.mol

Synonyms:Hexan-3-yl acetate;3-HEXYL ACETATE;40780-64-1;3-Hexanol, 3-acetate;Ethylbutylacetat;Hex-3-yl ethanoate;1-Ethylbutyl acetate;SCHEMBL282321;DTXSID70502041;Ethanol, 1,2-diethyl-, acetate;RTIAQOLKVLAEAU-UHFFFAOYSA-N;AKOS006294333

Chemical Property of Hexan-3-yl acetate

Chemical Property:

• Vapor Pressure: 3.922mmHg at 25°C
• Refractive Index: 1.411
• Boiling Point: 149.999°C at 760 mmHg
• Flash Point: 46.729°C
• PSA: 26.30000
• Density: 0.877g/cm³
• LogP: 2.12820
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 99.4

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC)OC(=O)C

Technology Process of Hexan-3-yl acetate

There total 6 articles about Hexan-3-yl 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: 25.0%

vinyl acetate (108-05-4,9003-20-7) + 2-hexene (592-43-8) → 2-hexyl acetate (5953-49-1) + (±)-3-hexyl acetate (40780-64-1)

Guidance literature:

With ruthenium hydroxide trichloride; In dichloromethane; at 170 ℃; for 3h; Autoclave; Inert atmosphere;

DOI:10.1134/S1070428011020011

Reference yield:

hexane (110-54-3) + lead(IV) tetraacetate (546-67-8) → 2-hexyl acetate (5953-49-1) + (±)-3-hexyl acetate (40780-64-1)

Guidance literature:

In acetic acid; at 80 ℃; for 432h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/S0040-4039(00)94304-1

Reference yield:

hexane (110-54-3) + acetic anhydride (108-24-7) → 2-hexyl acetate (5953-49-1) + (±)-3-hexyl acetate (40780-64-1) + N-(hexan-2-yl)acetamide (16538-02-6) + N-(1-Ethyl-butyl)-acetamide (67282-70-6)

Guidance literature:

With sodium periodate; iron(III) perchlorate; acetonitrile; at 20 - 25 ℃; for 1h; Yield given. Yields of byproduct given;

upstream raw materials:

hexane

lead(IV) tetraacetate

acetic anhydride

1-hexene

Downstream raw materials:

(R)-3-hexanol

(S)-3-hexanol

n-hexan-3-one

n-hexan-3-ol

Refernces

• 1、 Svetlakov. "Alkane reaction with a mixture of nitric acid and acetic anhydride". . p. 1081 - 1084. Retrieved 2007/10/03.
• 2、 Diddams, Paul A.,Thomas, John M.,Jones, William,Ballantine, James A.,Purnell, J. Howard. "Synthesis, Characterization, and Catalytic Activity of Beidellite-Montmorillonite Layered Silicates and their Pillared Analogues". . p. 1340 - 1342. Retrieved 2007/10/02.