Heptan-4-yl acetate

Base Information

• Chemical Name: Heptan-4-yl acetate
• CAS No.: 5921-84-6
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID40521325
• Nikkaji Number: J2.019.852D
• Wikidata: Q82385733
• Mol file: 5921-84-6.mol

Synonyms:heptan-4-yl acetate;5921-84-6;HEPTYLACETATE;acetic acid 1-propyl-butyl ester;4-HEPTYL ACETATE;Hept-4-yl ethanoate;1-Propylbutyl acetate;Dipropylcarbinol acetate;SCHEMBL4838071;4-Heptyl acetate, 98% (CP);DTXSID40521325

Chemical Property of Heptan-4-yl acetate

Chemical Property:

• Melting Point: -50.2°C (estimate)
• Refractive Index: 1.4105
• Boiling Point: 183.34°C (estimate)
• PSA: 26.30000
• Density: 0.8741
• LogP: 2.51830
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 104

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCC)OC(=O)C

Technology Process of Heptan-4-yl acetate

There total 3 articles about Heptan-4-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:

perchloric acid (7601-90-3) + 4-heptyl hydroperoxide (761-40-0) + acetic acid (64-19-7,77671-22-8) → 4-heptanone (123-19-3) + heptyl-4-acetate (5921-84-6)

Guidance literature:

at 100 ℃;

upstream raw materials:

n-heptane

lead(IV) tetraacetate

perchloric acid

4-heptyl hydroperoxide

Downstream raw materials:

(Z)-3-heptene

trans-3-heptene