Ethyl hydrogen carbonate

Base Information

• Chemical Name: Ethyl hydrogen carbonate
• CAS No.: 13932-53-1
• Molecular Formula: C₃H₆O₃
• Molecular Weight: 90.0788
• UNII: 491NNW41F4
• DSSTox Substance ID: DTXSID201315694
• Nikkaji Number: J293.435C
• Wikidata: Q27122237
• Metabolomics Workbench ID: 44768
• Mol file: 13932-53-1.mol

Synonyms:ethyl hydrogen carbonate;monoethyl carbonate;Carbonic acid, monoethyl ester;Ethoxyformic Acid;Carbonic acid, ethyl ester;13932-53-1;etabonic acid;UNII-491NNW41F4;491NNW41F4;carbonic acid monoethyl ester;Ethyl carbonate?;ethylcarbonic acid;01F;CHEBI:50849;DTXSID201315694;AKOS015965027;Q27122237

Chemical Property of Ethyl hydrogen carbonate

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 90.031694049
• Heavy Atom Count: 6
• Complexity: 50

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)O

Technology Process of Ethyl hydrogen carbonate

There total 4 articles about Ethyl hydrogen carbonate 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: 75.0%

Peroxydikohlensaeure-diethylester (14666-78-5) + 3-Cyclohexylamino-5,5-dimethyl-2-cyclohexen-1-on (1500-76-1) → ethyl hydrogen carbonate (13932-53-1) + 2-(Ethoxycarbonyloxy)-3-cyclohexylamino-5,5-dimethyl-2-cyclohexen-1-on (78477-01-7) + 2--6-hydroxy-4,4-dimethyl-2,5-cyclohexadien-1-on (78477-06-2)

Guidance literature:

In dichloromethane; at -5 ℃;

Reference yield:

ethyl N-methyl-N-4-nitrophenylcarbamate (80179-76-6) → ethyl hydrogen carbonate (13932-53-1) + N-methyl(p-nitroaniline) (100-15-2)

Guidance literature:

With sodium hydroxide; cetyltrimethylammonim bromide; In methanol; water; at 68.5 ℃; Rate constant;

Reference yield:

carbonic acid ethyl ester-(1-phenyl-propenyl ester) → ethyl hydrogen carbonate (13932-53-1) + 1-phenyl-propan-1-one (93-55-0)

Guidance literature:

upstream raw materials:

Peroxydikohlensaeure-diethylester

3-Cyclohexylamino-5,5-dimethyl-2-cyclohexen-1-on

ethyl N-methyl-N-4-nitrophenylcarbamate

ethyl N-3,5-dinitrophenyl-N-methylcarbamate

Downstream raw materials:

2,4-dimethylpentan-3-one

2,2-dimethylmalonic acid diethyl ester

chloroformic acid ethyl ester

8-bromo-2,7-dimethyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

Refernces

• 1、 Schank, Kurt,Adler, Manfred. "Einfuehrung von Sauerstoff-Funktionen in die α-Stellung von β-Diketonen, 5. Acyloxylierung von 3-prim.-Amino-2-cyclohexen-1-onen". . p. 2019 - 2028. Retrieved 2007/10/02.