Pentaerythritol tetrakis(2-mercaptoacetate)

Base Information

• Chemical Name: Pentaerythritol tetrakis(2-mercaptoacetate)
• CAS No.: 10193-99-4
• Deprecated CAS: 83481-17-8
• Molecular Formula: C13H20O8S4
• Molecular Weight: 432.561
• Hs Code.: 29189900
• European Community (EC) Number: 233-482-8
• NSC Number: 528294,65476
• UNII: 36R0OK7GPK
• DSSTox Substance ID: DTXSID8064989
• Nikkaji Number: J25.550E
• Wikidata: Q72499733
• Mol file: 10193-99-4.mol

Synonyms:10193-99-4;Pentaerythritol tetrakis(2-mercaptoacetate);Pentaerythritol tetrathioglycolate;Pentaerythritol tetrakis(mercaptoacetate);Thiocure petma;Pentaerylthritol tetrathioglycolate;EINECS 233-482-8;Pentaerythritol tetrakisthioglycollate;pentaerythritol tetra(mercaptoacetate);36R0OK7GPK;Pentaaerythritol tetrakis(mercaptoacetate);Acetic acid, mercapto-, tetraester with pentaerythritol;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;Acetic acid, mercapto-, neopentanetetrayl ester;NSC 65476;NSC-65476;NSC-528294;Pentaerythritol tetrakis(thioglycolate);Pentaerythritol, tetrakis(mercaptoacetate);2,2-Bis(((mercaptoacetyl)oxy)methyl)-1,3-propanediyl bis(mercaptoacetate);3-[(2-sulfanylacetyl)oxy]-2,2-bis({[(2-sulfanylacetyl)oxy]methyl})propyl 2-sulfanylacetate;Acetic acid, 2-mercapto-, 1,1'-(2,2-bis(((2-mercaptoacetyl)oxy)methyl)-1,3-propanediyl) ester;Acetic acid, mercapto-, 2,2-bis(((mercaptoacetyl)oxy)methyl)-1,3-propanediyl ester;Acetic acid, mercapto-, 2,2-bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester;Pentarithritol tetrathioglycolate;Acetic acid, neopentanetetrayl ester;2,2-bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl bis(mercaptoacetate);Pentaerythitol tetrakis(thioglycollate);Acetic acid, tetraester with pentaerythritol;Acetic acid, 2,2-bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester;PE-TSA;UNII-36R0OK7GPK;SCHEMBL60561;pentaerythritoltetrathioglycolate;DTXSID8064989;pentaerythrityl tetrathioglycolate;C13H20O8S4;NSC65476;pentaerythritol tetra(thioglycolate);MFCD00022080;NSC528294;AKOS015897595;C13-H20-O8-S4;Acetic acid, mercapto-, 2,2-bis[[(mercaptoacetyl) oxy]methyl]-1,3-propanediyl ester;AS-65780;FT-0658180;P0888;E78842;PENTAERYTHRITOL TETRAKIS(3-MERCAPTOACETATE);Pentaerythritol tetrakis(2-mercaptoacetate), technical grade;2,2-bis((2-mercaptoacetoxy)methyl)propane-1,3-diyl bis(2-mercaptoacetate)

Chemical Property of Pentaerythritol tetrakis(2-mercaptoacetate)

Chemical Property:

• Vapor Pressure: 0.001Pa at 25℃
• Refractive Index: n20/D 1.547(lit.)
• Boiling Point: 486.6 °C at 760 mmHg
• PKA: 7.19±0.10(Predicted)
• Flash Point: 484.6 °C
• PSA: 260.40000
• Density: 1.385 g/cm³
• LogP: -0.13520
• Solubility.: Practically insoluble in water
• Water Solubility.: 693mg/L at 21℃
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 432.00410229
• Heavy Atom Count: 25
• Complexity: 385

Purity/Quality:

99% ^*data from raw suppliers

Pentaerythritoltetrakis(2-mercaptoacetate) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)S
• Uses: Pentaerythritol Tetrakis(2-mercaptoacetate) can be used for agrochemical composition.

Technology Process of Pentaerythritol tetrakis(2-mercaptoacetate)

There total 3 articles about Pentaerythritol tetrakis(2-mercaptoacetate) 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: 52.0%

Pentaerythritol (115-77-5) + mercaptoacetic acid (68-11-1) → 3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate (10193-99-4)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; Heating;

DOI:10.1055/s-1995-3891

Reference yield:

Pentaerythritol (115-77-5) + mercaptoacetic acid (68-11-1) → pentaerythritol tris(thioglycolate) (82575-20-0) + 3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate (10193-99-4)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; at 130 ℃; for 9h; Dean-Stark; Inert atmosphere;

Reference yield:

Pentaerythritol (115-77-5) + Dipentaerythritol (126-58-9) + mercaptoacetic acid (68-11-1) → 3-[(sulfanylacetyl)oxy]-2,2-bis{[(sulfanylacetyl)oxy]methyl}propyl sulfanylacetate (10193-99-4)

Guidance literature:

toluene-4-sulfonic acid; In water; toluene; at 104 - 121 ℃; for 5h; Product distribution / selectivity; Heating / reflux;

upstream raw materials:

Pentaerythritol

mercaptoacetic acid

Dipentaerythritol

Downstream raw materials:

pentaerythritol tetracetate

C₅₃H₅₆N₄O₂₈S₈

Refernces

• 1、 -. "POLYTHIOL COMPOSITION FOR A PLASTIC OPTICAL LENS". Paragraph 0061; 0062. . Retrieved 2020/01/14.
• 2、 Demchuk,Lazareva,Lindeman,Khrustalyov,Struchkov,Ismagilov,Troyansky,Nikishin. "Synthesis of 12- and 13-membered sulfur-containing lactones by homolytic macrocyclization of mercaptoacetic esters with alkynes". . p. 307 - 311. Retrieved 2007/10/02.