Ethyl hydrogen suberate

Base Information

• Chemical Name: Ethyl hydrogen suberate
• CAS No.: 14113-01-0
• Molecular Formula: C10H18 O4
• Molecular Weight: 202.251
• Hs Code.: 2918990090
• European Community (EC) Number: 237-968-0
• DSSTox Substance ID: DTXSID20930996
• Nikkaji Number: J216.871E
• Wikidata: Q82906493
• Mol file: 14113-01-0.mol

Synonyms:Ethyl hydrogen suberate;14113-01-0;8-ethoxy-8-oxooctanoic acid;Ethyloctanedioic acid;Octanedioic acid, ethyl-;Octanedioic acid, 1-ethyl ester;octanedioic acid monoethyl ester;68171-34-6;EINECS 237-968-0;8-ethoxy-8-oxo-octanoic acid;monoethyl suberate;Korksaureathylester;8-ethoxy-8-oxooctanoate;Octanedioic acid 1-ethyl ester;Octanedioic acid,1-ethyl ester;SCHEMBL1231751;DTXSID20930996;MFCD00014385;AKOS037645429;8-ethoxy-8-oxidanylidene-octanoic acid;AS-60732;CS-0446113;FT-0625778;FT-0626346;E83650;A807733;Ethylhydrogensuberate, (Monoethylsuberate;Subericacid monoethylester)

Chemical Property of Ethyl hydrogen suberate

Chemical Property:

• Melting Point: 25-27°C
• Boiling Point: 304.7 °C at 760 mmHg
• Flash Point: 111.7 °C
• PSA: 63.60000
• Density: 1.054 g/cm³
• LogP: 1.97470
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 202.12050905
• Heavy Atom Count: 14
• Complexity: 177

Purity/Quality:

99% ^*data from raw suppliers

ETHYL HYDROGEN SUBERATE 98.00% ^*data from reagent suppliers

Safty Information:

• Statements: 36/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCCCCC(=O)O

Technology Process of Ethyl hydrogen suberate

There total 9 articles about Ethyl hydrogen suberate 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: 73.0%

octane-1,8-dioic acid (505-48-6) + ethanol (64-17-5) → Ethyl hydrogen suberate (14113-01-0) + diethyl suberate (2050-23-9)

Guidance literature:

With sulfuric acid; In cyclohexane; for 48h;

DOI:10.1021/ja00228a032

Reference yield: 70.0%

Octandisaeure-monoaethyl-monomethylester (51503-32-3) → octane-1,8-dioic acid (505-48-6) + Ethyl hydrogen suberate (14113-01-0)

Guidance literature:

With trimethyltin hydroxide; In 1,2-dichloro-ethane; at 70 ℃; for 10h;

DOI:10.1002/anie.200462207

Reference yield: 62.0%

ethyl 7-bromoheptanoate (29823-18-5) + carbon dioxide (124-38-9,18923-20-1) → Ethyl hydrogen suberate (14113-01-0)

Guidance literature:

With manganese; (1,2-dimethoxyethane)dichloronickel(II); 2,9-diethyl-1,10-phenanthroline; In N,N-dimethyl acetamide; at 20 ℃; for 12h; under 760.051 Torr; Schlenk technique;

DOI:10.1021/ja5064586

upstream raw materials:

octane-1,8-dioic acid

ethanol

diethyl suberate

Octandisaeure-monoaethyl-monomethylester

Downstream raw materials:

8-hydroxy-8-phenyloctanoic acid

azelaic acid

cyclopentadecanone

cyclotetradecanone

Refernces

• 1、 Menger, F. M.,Aikens, P.,Wood M.. "Water Content of Phospholipid Bilayers". . p. 180 - 182. Retrieved 1988.
• 2、 -. "Hetero-aromatic compound and its use in medicine". Paragraph 1416; 1437-1440. . Retrieved 2019/07/04.
• 3、 Liu, Yu,Cornella, Josep,Martin, Ruben. "Ni-catalyzed carboxylation of unactivated primary alkyl bromides and sulfonates with CO2". supporting information. p. 11212 - 11215. Retrieved 2014/09/30.