1,5-Dimethylhexyl acetate

Base Information

• Chemical Name: 1,5-Dimethylhexyl acetate
• CAS No.: 67952-57-2
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• European Community (EC) Number: 267-911-5
• UNII: L99R8F7K2A
• DSSTox Substance ID: DTXSID00867413
• Nikkaji Number: J317.286D
• Wikidata: Q27159534
• Metabolomics Workbench ID: 45249
• Mol file: 67952-57-2.mol

Synonyms:1,5-Dimethylhexyl acetate;6-methylheptan-2-yl acetate;67952-57-2;2-Heptanol, 6-methyl-, acetate;6-Methyl-2-heptyl acetate;6-methyl-2-heptanyl acetate;6-Methyl-2-heptanol, acetate;2-Heptanol, 6-methyl-, 2-acetate;L99R8F7K2A;EINECS 267-911-5;Fructurol;UNII-L99R8F7K2A;1,5 - dimethylhexyl acetate;SCHEMBL996778;CHEBI:87332;DTXSID00867413;6-METHYL-2-HEPTANOL ACETATE;acetic acid 1,5-dimethyl-hexyl ester;Q27159534

Chemical Property of 1,5-Dimethylhexyl acetate

Chemical Property:

• Vapor Pressure: 0.713mmHg at 25°C
• Melting Point: -65.75°C (estimate)
• Refractive Index: 1.4130
• Boiling Point: 185°Cat760mmHg
• Flash Point: 65.2°C
• PSA: 26.30000
• Density: 0.87g/cm³
• LogP: 2.76430
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)OC(=O)C

Technology Process of 1,5-Dimethylhexyl acetate

There total 2 articles about 1,5-Dimethylhexyl 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: 77.0%

6-methyl-2-heptanol (4730-22-7) + acetyl chloride (75-36-5) → 6-methylheptan-2-yl acetate (67952-57-2)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jacs.7b12150

Reference yield:

6-methyl-2-heptanol (4730-22-7) + acetic anhydride (108-24-7) → 6-methylheptan-2-yl acetate (67952-57-2)

Guidance literature:

With pyridine; at 20 ℃; for 12h;

DOI:10.1021/acs.orglett.6b03359

upstream raw materials:

6-methyl-2-heptanol

acetic anhydride

acetyl chloride

Refernces

• 1、 Jana, Sandipan,Ghosh, Munmun,Ambule, Mayur,Sen Gupta, Sayam. "Iron Complex Catalyzed Selective C-H Bond Oxidation with Broad Substrate Scope". supporting information. p. 746 - 749. Retrieved 2017/03/01.