Heptan-3-yl acetate

Base Information

• Chemical Name: Heptan-3-yl acetate
• CAS No.: 5921-83-5
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• European Community (EC) Number: 611-812-5
• UNII: 79AS95G5J0
• DSSTox Substance ID: DTXSID60904737
• Nikkaji Number: J261.061B
• Wikidata: Q27266739
• Metabolomics Workbench ID: 45416
• Mol file: 5921-83-5.mol

Synonyms:heptan-3-yl acetate;5921-83-5;3-HEPTYL ACETATE;3-heptanol, acetate;1-Ethylpentyl acetate;3-Heptanyl acetate;Hept-3-yl ethanoate;3-Heptanol, 3-acetate;HEPTAN-3-YLACETATE;(+/-)-heptan-3-yl acetate;FEMA No. 3980;Heptan-3-yl acetate, (+/-)-;79AS95G5J0;1-Ethylpentyl=acetate;SCHEMBL125718;UNII-79AS95G5J0;DTXSID60904737;CHEBI:179878;MFCD28404775;AS-40079;3-Heptyl acetate, natural (US), >=96%, FG;Q27266739

Chemical Property of Heptan-3-yl acetate

Chemical Property:

• Vapor Pressure: 1.09mmHg at 25°C
• Melting Point: -50.2°C (estimate)
• Refractive Index: 1.416
• Boiling Point: 176.5°C at 760 mmHg
• Flash Point: 59.4°C
• PSA: 26.30000
• Density: 0.874g/cm³
• LogP: 2.51830
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

99%min ^*data from raw suppliers

Heptan-3-ylacetate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC(CC)OC(=O)C

Technology Process of Heptan-3-yl acetate

There total 5 articles about Heptan-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:

n-heptane (142-82-5) + lead(IV) tetraacetate (546-67-8) → heptan-2-yl acetate (5921-82-4) + heptan-3-yl acetate (5921-83-5) + heptyl-4-acetate (5921-84-6)

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:

n-heptane (142-82-5) + acetic acid (64-19-7,77671-22-8) → heptan-2-yl acetate (5921-82-4) + heptan-3-yl acetate (5921-83-5) + heptyl-4-acetate (5921-84-6)

Guidance literature:

With N-hydroxyphthalimide; iodine; nitric acid; at 100 ℃; for 5h; Title compound not separated from byproducts.;

DOI:10.1016/j.tetlet.2003.12.130

Reference yield:

n-heptane (142-82-5) + acetic anhydride (108-24-7) → heptan-2-yl acetate (5921-82-4) + 2-nitrooxy-heptane (121955-34-8) + heptan-3-yl acetate (5921-83-5) + 3-heptyl nitrate (82944-61-4)

Guidance literature:

With nitric acid; Further byproducts given. Title compound not separated from byproducts;

upstream raw materials:

n-heptane

lead(IV) tetraacetate

cis-1,2-diethylcyclopropane

acetic acid

Downstream raw materials:

(E)-hept-2-ene

trans-3-heptene

Refernces

• 1、 Svetlakov. "Alkane reaction with a mixture of nitric acid and acetic anhydride". . p. 1081 - 1084. Retrieved 2007/10/03.
• 2、 Bestre, R. D.,Cole, E. R.,Crank, G.. "SELECTIVE OXIDATION OF n-ALKANES WITH LEAD TETRAACETATE". . p. 3891 - 3892. Retrieved 2007/10/02.