Carbonic acid, ethyl hexyl ester

Base Information

• Chemical Name: Carbonic acid, ethyl hexyl ester
• CAS No.: 87494-31-3
• Molecular Formula: C9H18O3
• Molecular Weight: 174.24
• DSSTox Substance ID: DTXSID20423616
• Nikkaji Number: J191.637H
• Wikidata: Q82235862
• Mol file: 87494-31-3.mol

Synonyms:Carbonic acid, ethyl hexyl ester;ethyl hexyl carbonate;87494-31-3;Hexylathylkarbonat;Carbonic acid ethylhexyl ester;SCHEMBL448327;carbonic acid ethyl hexyl ester;DTXSID20423616;CJKUBFJTBHACJH-UHFFFAOYSA-N

Chemical Property of Carbonic acid, ethyl hexyl ester

Chemical Property:

• Vapor Pressure: 0.228mmHg at 25°C
• Boiling Point: 207.2oC at 760 mmHg
• Flash Point: 76oC
• PSA: 35.53000
• Density: 0.932g/cm3
• LogP: 2.73980
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 174.125594432
• Heavy Atom Count: 12
• Complexity: 112

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCOC(=O)OCC

Technology Process of Carbonic acid, ethyl hexyl ester

There total 3 articles about Carbonic acid, ethyl hexyl ester 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: 50.0%

tetrachloromethane (56-23-5) + 2-(hexyloxy)-1,3-dioxolane (83498-70-8) → [1,3]-dioxolan-2-one (96-49-1) + hexane (110-54-3) + 1-Chlorohexane (544-10-5) + 2-chloroethyl formate (1487-43-0) + 1-(ethoxycarbonyloxy)hexane (87494-31-3) + hexyl 2-chloroethyl carbonate (83498-71-9)

Guidance literature:

dibenzoyl peroxide; at 90 ℃; Rate constant; Product distribution;

Reference yield:

Diethyl carbonate (105-58-8,76619-83-5) + hexan-1-ol (111-27-3) → diethyl ether (60-29-7,927820-24-4) + ethanol (64-17-5) + ethyl n-hexyl ether (5756-43-4) + dihexyl ether (112-58-3) + 1-(ethoxycarbonyloxy)hexane (87494-31-3) + di-hexyl carbonate (7523-15-1)

Guidance literature:

With nitrogen; at 149.84 ℃; under 18751.9 Torr; Temperature; Reagent/catalyst; Autoclave;

DOI:10.1039/c4cy01548g

Reference yield:

chloroform (67-66-3,8013-54-5) + 2-(hexyloxy)-1,3-dioxolane (83498-70-8) → [1,3]-dioxolan-2-one (96-49-1) + dichloromethane (75-09-2) + 2-chloroethyl formate (1487-43-0) + 1-(ethoxycarbonyloxy)hexane (87494-31-3) + hexyl 2-chloroethyl carbonate (83498-71-9) + hexanal (66-25-1)

Guidance literature:

With di-tert-butyl peroxide; at 130 ℃; for 1h; Product distribution;

upstream raw materials:

tetrachloromethane

2-(hexyloxy)-1,3-dioxolane

chloroform

Diethyl carbonate

Downstream raw materials:

ethyl n-hexyl ether

dihexyl ether