Pentaerythritol tetrakis(3-mercaptopropionate)

Base Information

• Chemical Name: Pentaerythritol tetrakis(3-mercaptopropionate)
• CAS No.: 7575-23-7
• Deprecated CAS: 104331-94-4,120797-32-2,121602-10-6,133079-74-0,66982-99-8,1639447-02-1,1887074-79-4,2079018-43-0,121602-10-6,133079-74-0,66982-99-8
• Molecular Formula: C17H28O8S4
• Molecular Weight: 488.669
• Hs Code.: 2930909090
• European Community (EC) Number: 231-472-8
• UNII: 6M5413VH6N
• DSSTox Substance ID: DTXSID1044728
• Nikkaji Number: J39.159J
• Wikidata: Q27265140
• ChEMBL ID: CHEMBL3183062
• Mol file: 7575-23-7.mol

Synonyms:pentaerythritol tetra(3-mercaptopropionate);PETMP cpd

Chemical Property of Pentaerythritol tetrakis(3-mercaptopropionate)

Chemical Property:

• Vapor Pressure: 0Pa at 25℃
• Refractive Index: n20/D 1.531(lit.)
• Boiling Point: 519.931 °C at 760 mmHg
• PKA: 8.99±0.10(Predicted)
• Flash Point: 502.065 °C
• PSA: 260.40000
• Density: 1.288 g/cm³
• LogP: 1.42520
• Solubility.: Practically insoluble in water
• Water Solubility.: 3.69mg/L at 20℃
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 20
• Exact Mass: 488.06670254
• Heavy Atom Count: 29
• Complexity: 436

Purity/Quality:

99% ^*data from raw suppliers

Pentaerythritol Tetra(3-mercaptopropionate) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,N,Xn
• Statements: 36/37/38-50/53-43-22
• Safety Statements: 26-36-61-60-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CS)C(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• Uses: Pentaerythritol Tetra(3-mercaptopropionate) can be used for additives for hair treatments.

Technology Process of Pentaerythritol tetrakis(3-mercaptopropionate)

There total 5 articles about Pentaerythritol tetrakis(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: 98.0%

Pentaerythritol (115-77-5) + 3-mercaptopropionic acid (107-96-0) → pentaerythritol tetrakis(3-mercaptopropionate) (7575-23-7)

Guidance literature:

With dmap; thionyl chloride; In 1,2-dichloro-ethane; at 80 ℃; for 2h; Reagent/catalyst; Solvent; Temperature;

Reference yield:

Pentaerythritol (115-77-5) + 3-mercaptopropionic acid (107-96-0) → pentaerythritol tris(3-mercaptopropionate) (7539-04-0) + pentaerythritol tetrakis(3-mercaptopropionate) (7575-23-7)

Guidance literature:

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

Reference yield:

Pentaerythritol (115-77-5) + Methyl 3-mercaptopropionate (2935-90-2) → pentaerythritol tetrakis(3-mercaptopropionate) (7575-23-7)

Guidance literature:

With methanesulfonic acid; at 80 - 85 ℃; for 6h; Temperature;

upstream raw materials:

Pentaerythritol

3-mercaptopropionic acid

Dipentaerythritol

Methyl 3-mercaptopropionate

Downstream raw materials:

C₆₁H₆₄N₄O₂₀S₄

pentaerythritol tetrakis(3-(S-benzyltrithiocarbonyl)propionate)

Refernces

• 1、 -. "Preparation method of high-content pentaerythritol tetra (3-mercaptopropionic acid) ester". Paragraph 0021-0041. . Retrieved 2020/03/17.
• 2、 -. "Preparation method of pentaerythritol mercaptocarboxylate". Paragraph 0020-0031. . Retrieved 2020/03/09.