Dipentaerythritol Hexakis(3-mercaptopropionate)(DiPETMP) - ≥93%(T) , CAS No.25359-71-1

CAS: 25359-71-1 Cat. No.: D154346 Molecular Weight: 783.02 EC Number: 246-893-2

GRADE & PURITY ≥93%(T)

Synonyms

[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate | Propanoic acid, 3-mercapto-, 1,1'-[2-[[3-(3-mercapto-1-oxopropoxy)-2,2-bis[(3-me

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2, 2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate | Propanoic acid, 3-mercapto-, 1, 1'-[2-[[3-(3-mercapto-1-oxopropoxy)-2, 2-bis[(3-me

Specifications & Purity

≥93%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥93%(T)

Names and Identifiers

• Pubchem Sid: 488187539
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187539
• Canonical Smiles: C(CS)C(=O)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• IUPAC Name: [3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
• InChIKey: YAAUVJUJVBJRSQ-UHFFFAOYSA-N
• INCHI: 1S/C28H46O13S6/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47/h42-47H,1-20H2
• Isomeric SMILES: C(CS)C(=O)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• Molecular Weight: 783.02
• Reaxy-Rn: 9312831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9312831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Hexacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Dialkyl ethers Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hexacarboxylic acid or derivatives - Carboxylic acid ester - Ether - Dialkyl ether - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Soluble in Ethanol,Acetone
• Refractive Index: 1.5310 to 1.5360
• Molecular Weight: 783.100 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 34
• Exact Mass: 782.126 Da
• Monoisotopic Mass: 782.126 Da
• Topological Polar Surface Area: 173.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 785.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Qianchun Zhang, Xiaolan Zhang, Bingnian Yang, Shan Liu, Ming Wen, Linchun Bao, Li Jiang.  (2021)  Development of a highly efficient in-tube solid-phase microextraction system coupled with UHPLC-MS/MS for analyzing trace hydroxyl polycyclic aromatic hydrocarbons in biological samples.  JOURNAL OF SEPARATION SCIENCE,  45  (4): (919-928).  [PMID:34923746] [10.1002/jssc.202100751]

3. Haoxin Niu, Yu Li, Ping Zhang, Wenwen Guo, Xin Wang, Yuan Hu.  (2024)  Self-healable, reprocessable and anti-flammable eugenol-derived covalent adaptable thermosets based on dynamic covalent boronic esters and thiol–ene click chemistry.  Polymer Chemistry,  15  (48): (4952-4961).  [PMID:] [10.1039/D4PY00684D]

4. Yu Li, Hao-Xin Niu, Ze-Tao Xiao, Tian-Mo Yang, Hao-Ran Jiang, Wei Wang, Yuan Hu, Xin Wang.  (2025)  Sustainably sourced covalent adaptable networks derived from eugenol for flame retardant, transparent and self-healing coating applications.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2025.109072]

5. Kangwei Gongsun, Zhuyin Gang, Xiang Gao, Juan Qiu, Kanglu Feng, Chunchao Chen, Changming Bu, Xiaofan Li, Houyi Ma.  (2025)  Anion-trapping polyhedral oligomeric silsesquioxane cage structures to modify interfacial architecture for exceptional multifunctional coatings.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.171176]