2-Ethylhexyl 3-mercaptopropionate

Base Information

• Chemical Name: 2-Ethylhexyl 3-mercaptopropionate
• CAS No.: 50448-95-8
• Molecular Formula: C11H22O2S
• Molecular Weight: 218.36
• Hs Code.: 2930909090
• European Community (EC) Number: 256-589-1
• UNII: OW5186THXB
• DSSTox Substance ID: DTXSID30866151
• Nikkaji Number: J383.028D
• Wikidata: Q27285880
• Mol file: 50448-95-8.mol

Synonyms:50448-95-8;2-Ethylhexyl 3-mercaptopropionate;2-ethylhexyl 3-mercaptopropanoate;2-Ethylhexyl 3-sulfanylpropanoate;3-Mercaptopropionic Acid 2-Ethylhexyl Ester;Propanoic acid, 3-mercapto-, 2-ethylhexyl ester;2-Octyl 3-Mercaptopropionate;UNII-OW5186THXB;OW5186THXB;EINECS 256-589-1;MFCD00087933;3-mercaptopropionic acid 2-ethyhexyl ester;3-MERCAPTOPROPIONICACID2-ETHYLHEXYLESTER;SCHEMBL301400;2-ethylhexyl3-mercaptopropanoate;FEMA NO. 4588;2-Ethylhexyl-3-mercaptopropionat;SUODCTNNAKSRHB-UHFFFAOYSA-;DTXSID30866151;2-Ethylhexyl 3-sulfanylpropanoate #;AKOS024334279;AS-75628;SY054044;3-Mercaptopropionic acid 2-ethylhexylester;3-Mercapto-propionic acid 2-ethylhexyl ester;CS-0134282;FT-0761645;M1067;2-ETHYLHEXYL .BETA.-MERCAPTOPROPIONATE;3-mercapto-propionic acid 2-ethyl-hexyl ester;D97762;3-MERCAPTOpropanoic acid 2-ETHYLHEXYL ESTER;(+/-)-2-ETHYLHEXYL 3-MERCAPTOPROPIONATE;A903036;2-ETHYLHEXYL 3-MERCAPTOPROPIONATE, (+/-)-;W-110996;Q27285880;.BETA.-MERCAPTOPROPIONIC ACID 2-ETHYLHEXYL ESTER

Chemical Property of 2-Ethylhexyl 3-mercaptopropionate

Chemical Property:

• Vapor Pressure: 10.6Pa at 25℃
• Refractive Index: 1.4590 to 1.4610
• Boiling Point: 285.9 °C at 760 mmHg
• PKA: 9.65±0.10(Predicted)
• Flash Point: 148.4 °C
• PSA: 65.10000
• Density: 0,96 g/cm³
• LogP: 3.06590
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Insoluble in water
• Water Solubility.: 65mg/L at 20℃
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 218.13405111
• Heavy Atom Count: 14
• Complexity: 148

Purity/Quality:

99%, ^*data from raw suppliers

2-Ethylhexyl 3-Mercaptopropionate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)COC(=O)CCS
• Uses: 2-Ethylhexyl 3-Mercaptopropionate reacts with other thiols and is used to make certain polymers that show long-term stability.

Technology Process of 2-Ethylhexyl 3-mercaptopropionate

There total 1 articles about 2-Ethylhexyl 3-mercaptopropionate 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:

2-Ethylhexyl alcohol (104-76-7) + 3-mercaptopropionic acid (107-96-0) → 2-ethylhexyl 3-sulfanylpropanoate (50448-95-8)

Guidance literature:

With phosphoric acid; In toluene;

DOI:10.1139/v67-196

Reference yield: 100.0%

2-ethylhexyl 3-sulfanylpropanoate (50448-95-8) + Ethyl 1-(2-methylphenyl)-5-{[(trifluoromethyl)sulfonyl]oxy}-1H-pyrazole-3-carboxylate (1138036-87-9) → ethyl 5-({3-[(2-ethylhexyl)oxy]-3-oxopropyl}thio)-1-(2-methylphenyl)-1H-pyrazole-3-carboxylate (1138037-01-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; at 105 ℃; for 2h;

Reference yield: 100.0%

2-ethylhexyl 3-sulfanylpropanoate (50448-95-8) + 4-benzyloxy-2-chloro-6-fluoropyridine → 2-ethylhexyl 3-[(4-benzyloxy-6-fluoro-2-pyridyl)sulfanyl]propanoate

Guidance literature:

4-benzyloxy-2-chloro-6-fluoropyridine; With N-ethyl-N,N-diisopropylamine; In toluene; for 0.0833333h; Inert atmosphere;

2-ethylhexyl 3-sulfanylpropanoate; With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; at 125 ℃;

upstream raw materials:

2-Ethylhexyl alcohol

3-mercaptopropionic acid

Downstream raw materials:

3-(4-bromophenylsulfanyl)propionic acid 2-ethylhexyl ester