Pentaerythritol Tetrakis(mercaptoacetate) - ≥95%(T) , CAS No.10193-99-4

CAS: 10193-99-4 Cat. No.: P160529 Molecular Weight: 432.54 EC Number: 233-482-8

GRADE & PURITY ≥95%(T)

Synonyms

Pentaerythritol tetrathioglycolate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pentaerythritol tetrathioglycolate

Specifications & Purity

≥95%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 504755607
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755607
• Canonical Smiles: C(C(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)S
• IUPAC Name: [3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
• InChIKey: RUDUCNPHDIMQCY-UHFFFAOYSA-N
• INCHI: 1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2
• Isomeric SMILES: C(C(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)S
• Molecular Weight: 432.54
• Reaxy-Rn: 2309091

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Carboxylic acid ester - 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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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: Insoluble in water.
• Refractive Index: 1.55
• Flash Point(°C): 248°C(lit.)
• Boil Point(°C): 250 °C/1 mmHg
• Molecular Weight: 432.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 432.004 Da
• Monoisotopic Mass: 432.004 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 385.000
• 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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