1-Hexylallyl acetate

Base Information

• Chemical Name: 1-Hexylallyl acetate
• CAS No.: 31795-37-6
• Deprecated CAS: 129742-92-3
• Molecular Formula: C11H20 O2
• Molecular Weight: 184.279
• Hs Code.: 2915390090
• European Community (EC) Number: 250-808-4
• DSSTox Substance ID: DTXSID10276592,DTXSID60885517
• Nikkaji Number: J278.188C
• Wikidata: Q105215330
• Metabolomics Workbench ID: 47613
• Mol file: 31795-37-6.mol

Synonyms:1-Hexylallyl acetate;non-1-en-3-yl acetate;1-Nonen-3-ol, acetate;3-Acetoxy-1-nonene;1-Nonen-3-ol, 3-acetate;31795-37-6;Hexyl vinyl carbinyl acetate;(x)-1-Nonen-3-yl acetate;EINECS 250-808-4;AI3-36553;1-Nonen-3-yl acetate;SCHEMBL8152281;DTXSID10276592;DTXSID60885517;CHEBI:172068;AKOS006280937;FT-0692055;129742-92-3

Chemical Property of 1-Hexylallyl acetate

Chemical Property:

• Vapor Pressure: 0.0718mmHg at 25°C
• Boiling Point: 228.8°Cat760mmHg
• Flash Point: 89.4°C
• PSA: 26.30000
• Density: 0.881g/cm³
• LogP: 3.07450
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 152

Purity/Quality:

98%Min ^*data from raw suppliers

1-NONEN-3-OL ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C=C)OC(=O)C

Technology Process of 1-Hexylallyl acetate

There total 4 articles about 1-Hexylallyl 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: 71.0%

non-1-en-3-ol (21964-44-3,79605-61-1) + acetic anhydride (108-24-7) → non-1-en-3-yl acetate (31795-37-6)

Guidance literature:

With pyridine;

DOI:10.2174/157017811799304151

Reference yield: 67.0%

Allyl acetate (591-87-7) + non-1-en-3-ol (21964-44-3,79605-61-1) → non-1-en-3-yl acetate (31795-37-6)

Guidance literature:

With basic alumina; for 2.5h; Neat (no solvent); ball-milling;

DOI:10.1016/j.tetlet.2012.05.127

Reference yield:

heptanal (111-71-7) → non-1-en-3-yl acetate (31795-37-6)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran; diethyl ether / 1.5 h / -15 °C / Inert atmosphere

2: pyridine

With pyridine; In tetrahydrofuran; diethyl ether;

DOI:10.2174/157017811799304151

upstream raw materials:

heptanal

non-1-en-3-ol

acetic anhydride

Allyl acetate

Refernces

• 1、 Marques, Francisco A.,Oliveira, Marcos A.,Frensch, Gustavo,Sales Maia, Beatriz Helena L. N.,Barison, Andersson,Lenz, Cesar A.,Guerrero Jr., Palimecio G.. "Highly efficient kinetic resolution of allylic alcohols with terminal double bond". . p. 696 - 700. Retrieved 2012/06/04.