Trimethylolpropane tris(3-mercaptopropionate)

Base Information

• Chemical Name: Trimethylolpropane tris(3-mercaptopropionate)
• CAS No.: 33007-83-9
• Deprecated CAS: 10193-97-2,108769-96-6,1149749-05-2,875272-32-5,1399066-76-2,1600516-46-8,108769-96-6,1149749-05-2,875272-32-5
• Molecular Formula: C15H26 O6 S3
• Molecular Weight: 398.566
• Hs Code.: 29309090
• European Community (EC) Number: 251-336-1
• UNII: BYN53W5D3L
• DSSTox Substance ID: DTXSID8044919
• Nikkaji Number: J25.551C
• Wikidata: Q27274969
• ChEMBL ID: CHEMBL3182472
• Mol file: 33007-83-9.mol

Synonyms:Trimethylolpropane tris(3-mercaptopropionate);33007-83-9;Epicure QX 30;TRIMETHYLOLPROPANE TRI(3-MERCAPTO PROPIONATE);UNII-BYN53W5D3L;BYN53W5D3L;DTXSID8044919;2,2-bis(3-sulfanylpropanoyloxymethyl)butyl 3-sulfanylpropanoate;2,2-bis{[(3-sulfanylpropanoyl)oxy]methyl}butyl 3-sulfanylpropanoate;EINECS 251-336-1;3-Mercaptopropionic acid triester with trimethylolpropane;Propanoic acid, 3-mercapto-, 2-ethyl-2-((3-mercapto-1-oxopropoxy)methyl)-1,3-propanediyl ester;3-Mercaptopropanoic acid, 2-ethyl-2-(hydroxymethyl)-1,3-propanediol triester;Propanoic acid, 3-mercapto-, 1,1'-(2-ethyl-2-((3-mercapto-1-oxopropoxy)methyl)-1,3-propanediyl) ester;2,2-BIS(((3-SULFANYLPROPANOYL)OXY)METHYL)BUTYL 3-SULFANYLPROPANOATE;2-Ethyl-2-((3-mercapto-1-oxopropoxy)methyl)propane-1,3-diyl bis(3-mercaptopropionate);2-ethyl-2-[(3-mercapto-1-oxopropoxy)methyl]propane-1,3-diyl bis[3-mercaptopropionate];Propanoic acid, 3-mercapto-, 2-ethyl-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester;starbld0016706;trimethylolpropanetris(3-mercaptopropionate);SCHEMBL56622;3TP6;CHEMBL3182472;DTXCID6024919;C15H26O6S3;Tox21_301639;MFCD00046842;3-Mercaptopropanoic acid, 2-ethyl-2-(hydroxymethyl)-1,3-propanedioltriester;AKOS030228496;C15-H26-O6-S3;NCGC00256198-01;AS-78045;CAS-33007-83-9;FT-0725173;T2619;F71234;1,1,1-Tris(3-mercaptopropionyloxymethyl)propane;J-018972;Q27274969;Trimethylolpropane tris(3-mercaptopropionate), >=95.0%;PROPANOIC ACID, 3-MERCAPTO-, 1,1'-(2-ETHYL-2-((3-MERCAPTO-1-;1,3-PROPANEDIOL, 2-ETHYL-2-(HYDROXYMETHYL)-, TRIS(3-MERCAPTOPROPIONATE);2-ethyl-2-((3-mercaptopropanoyloxy)methyl)propane-1,3-diyl bis(3-mercaptopropanoate);Propanoic acid, 3-mercapto-, 2-ethyl-2-[(3-mercapto-1- oxopropoxy)methyl]-1,3-propanediyl ester;PROPIONIC ACID, 3-MERCAPTO-, TRIESTER WITH 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL

Chemical Property of Trimethylolpropane tris(3-mercaptopropionate)

Chemical Property:

• Vapor Pressure: 2.3E-09mmHg at 25°C
• Refractive Index: n20/D 1.518(lit.)
• Boiling Point: 479.8 °C at 760 mmHg
• PKA: 9.14±0.10(Predicted)
• Flash Point: 403.6 °C
• PSA: 195.30000
• Density: 1.212 g/cm³
• LogP: 1.97210
• Storage Temp.: -70°C
• Water Solubility.: 320mg/L at 20℃
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 398.08915207
• Heavy Atom Count: 24
• Complexity: 348

Purity/Quality:

95% ^*data from raw suppliers

p47 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 36/37/38-61
• Safety Statements: 26-37/39-45-53

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• Uses: Trimethylolpropane tris(3-Mercaptopropanoate) can be used to prepare UV curing environmentally friendly nail polish. Trimethylolpropane tris(3-mercaptopropionate) may be used in the following studies:Preparation of hydrogels, via crosslinking inulin derivatives. Construction of porous hybrid monolithic materials. As monomer for the preparation of a new thiol-ene based polymeric fluorescence sensor, via photo initiated polymerization.

Technology Process of Trimethylolpropane tris(3-mercaptopropionate)

There total 2 articles about Trimethylolpropane tris(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: 92.0%

1,1,1-tri(hydroxymethyl)propane (77-99-6) + 3-mercaptopropionic acid (107-96-0) → 2-ethyl-2-((3-mercaptopropanoyloxy)methyl)propane-1,3-diyl bis(3-mercaptopropanoate) (33007-83-9)

Guidance literature:

With sulfuric acid; In toluene; at 130 ℃; for 4h; Dean-Stark;

DOI:10.1039/c4ra04779f

Reference yield:

→ 2-ethyl-2-((3-mercaptopropanoyloxy)methyl)propane-1,3-diyl bis(3-mercaptopropanoate) (33007-83-9)

Guidance literature:

Reference yield: 100.0%

2-ethyl-2-((3-mercaptopropanoyloxy)methyl)propane-1,3-diyl bis(3-mercaptopropanoate) (33007-83-9) + (E)-1-(4-(allyloxy)phenyl)ethan-1-one oxime (2089-30-7) → C48H65N3O12S3

Guidance literature:

With 2,2-dimethoxy-2-phenylacetophenone; In tetrahydrofuran; at 20 ℃; for 1h; Inert atmosphere; UV-irradiation;

DOI:10.1021/jacs.7b03967

upstream raw materials:

1,1,1-tri(hydroxymethyl)propane

3-mercaptopropionic acid

Downstream raw materials:

C₅₄H₆₈O₁₂S₁₅

2-ethyl-2-(((3-((2-(2-oxo-1,3-dioxolan-4-yl)ethyl)thio)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-((2-(2-oxo-1,3-dioxolan-4-yl)ethyl)thio)propanoate)

Refernces

• 1、 Hong, Seung-Mo,Hwang, Seok-Ho,Kim, Oh Young. "Optimization of synthetic parameters of high-purity trifunctional mercaptoesters and their curing behavior for the thiol-epoxy click reaction". . p. 34263 - 34268. Retrieved 2021/12/07.
• 2、 -. "PURIFICATION METHOD OF THIOL COMPOUND, AND MANUFACTURING METHOD OF THIOL COMPOUND". Paragraph 0047. . Retrieved 2019/02/28.