Ethyl 6-bromohexanoate

Base Information

• Chemical Name: Ethyl 6-bromohexanoate
• CAS No.: 25542-62-5
• Molecular Formula: C8H15BrO2
• Molecular Weight: 223.11
• Hs Code.: 29159000
• European Community (EC) Number: 247-085-2
• DSSTox Substance ID: DTXSID60180236
• Nikkaji Number: J254.919K
• Wikidata: Q72473207
• Mol file: 25542-62-5.mol

Synonyms:Ethyl 6-bromohexanoate;25542-62-5;6-Bromohexanoic acid ethyl ester;Hexanoic acid, 6-bromo-, ethyl ester;6-Bromocaproic Acid Ethyl Ester;Ethyl .omega.-bromocaproate;6-bromo-hexanoic acid ethyl ester;EINECS 247-085-2;AI3-36603;Ethyl 6-Bromocaproate;Ethyl 6-bromocapronate;Ethyl6-bromohexanoate;Ethyl-6-bromohexanoate;MFCD00000270;ethyl 6bromohexanoate;ethyl 6- bromohexanoate;ethyl 6-bromo-hexanoate;ethyl-6-bromo-hexanoate;SCHEMBL47126;Ethyl 6-bromohexanoate, 99%;DXBULVYHTICWKT-UHFFFAOYSA-;DTXSID60180236;6-Bromohexanoic acid, ethyl ester;6-bromo-hexaanoic acid ethyl ester;AMY18076;BCP17876;STR06878;AKOS015915269;CS-W022710;epsilon-Bromo-caproic acid, ethyl ester;BP-31061;B1465;FT-0620996;EN300-75633;A23900;W-107233

Chemical Property of Ethyl 6-bromohexanoate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.0231mmHg at 25°C
• Melting Point: 33ºC
• Refractive Index: n20/D 1.458(lit.)
• Boiling Point: 249.3 °C at 760 mmHg
• Flash Point: 118.2 °C
• PSA: 26.30000
• Density: 1.258 g/cm³
• LogP: 2.50480
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in water (water, 64.76 mg/L @ 25°C (est.)).
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 222.02554
• Heavy Atom Count: 11
• Complexity: 104

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 6-Bromohexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)CCCCCBr
• Uses: Ethyl 6-bromohexanoate is used in the preparation of various carnitine derivatives in a carnitine transporter study. It is also used for alkylation of pentane-2,4-dione.

Technology Process of Ethyl 6-bromohexanoate

There total 12 articles about Ethyl 6-bromohexanoate 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: 96.0%

ethanol (64-17-5) + 6-bromohexanoic acid (4224-70-8) → 6-bromo-hexanoic acid ethyl ester (25542-62-5)

Guidance literature:

With hydrogenchloride; In water; at 20 ℃; for 6h;

DOI:10.1021/acs.joc.1c00383

Reference yield: 82.0%

6-hydroxy-hexanoic acid ethyl ester (5299-60-5) → 6-bromo-hexanoic acid ethyl ester (25542-62-5)

Guidance literature:

6-hydroxy-hexanoic acid ethyl ester; With copper(II) bis(trifluoromethanesulfonate); diisopropyl-carbodiimide; at 20 ℃; for 1h;

With N-Bromosuccinimide; In tetrahydrofuran; at 100 ℃; for 2h;

DOI:10.1016/j.tetlet.2003.09.024

Reference yield: 80.0%

hexahydro-2H-oxepin-2-one (502-44-3,24980-41-4,80137-66-2) → 6-bromo-hexanoic acid ethyl ester (25542-62-5)

Guidance literature:

With hydrogen bromide; In ethanol; for 4h;

upstream raw materials:

caprolactam

ethanol

6-bromohexanoic acid

6-hydroxy-hexanoic acid ethyl ester

Downstream raw materials:

ethyl 6-fluorohexanoate

6-(4-methyl-piperazin-1-yl)-1,1-diphenyl-hexan-1-ol

6-(4-sulfamoyl-anilino)-hexanoic acid ethyl ester

2-{[1-Phenyl-meth-(E)-ylidene]-amino}-octanedioic acid diethyl ester

Refernces

Synthesis of specific deuterated derivatives of the long chained stratum corneum lipids [EOS] and [EOP] and characterization using neutron scattering

10.1002/jlcr.3504

The study focuses on the synthesis and characterization of specific deuterated derivatives of long-chain ceramides [EOS] and [EOP] found in the stratum corneum lipids, which are essential components of the skin's barrier function. The researchers replaced linoleic acid with a palmitic acid branched with a methyl group and introduced deuteration in the branched and terminal methyl groups to create these derivatives. The synthesized ceramides were then prepared for neutron scattering investigations. The chemicals used in the study included various fatty acids, deuterated compounds, and ceramide precursors, such as 6-bromohexanoic acid ethyl ester, malonic acid ethyl ester, and lithium aluminum deuteride. These chemicals served the purpose of creating the branched and deuterated fatty acids, which were then used to synthesize the ceramides [EOS] and [EOP]. The synthesized deuterated ceramides are valuable tools for investigating the influence of these long-chain ceramide species on the nanostructure of stratum corneum lipid model membranes, as they can be detected in the lipid model membranes and help to understand their structural role in the skin's barrier.

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