GRADE & PURITY ≥85%(GC)

Synonyms

trimethylolpropanetris(3-mercaptopropionate) | Q27274969 | LY-364947;4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]-quinoline;[3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole | 1,1,1-Tris(3-mercaptopropionyloxymethyl)propane | DTXCID6024919 | PROPANOIC ACID, 3-MERCAPTO

Storage

Room temperature

Shipped In

Normal

Overview

Trimethylolpropane tris(3-mercaptopropionate) is reported as a multi-thiol crosslinking reagent.
Uaually 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.

Specifications

Synonyms

trimethylolpropanetris(3-mercaptopropionate) | Q27274969 | LY-364947;4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]-quinoline;[3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole | 1, 1, 1-Tris(3-mercaptopropionyloxymethyl)propane | DTXCID6024919 | PROPANOIC ACID, 3-MERCAPTO

Specifications & Purity

≥85%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥85%(GC)

Names and Identifiers

• Pubchem Sid: 488187571
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187571
• Canonical Smiles: CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• IUPAC Name: 2,2-bis(3-sulfanylpropanoyloxymethyl)butyl 3-sulfanylpropanoate
• InChIKey: IMQFZQVZKBIPCQ-UHFFFAOYSA-N
• INCHI: 1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3
• Isomeric SMILES: CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• PubChem CID: 118379
• Molecular Weight: 398.55

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three 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

• Refractive Index: n20/D 1.518
• Flash Point(°C): 96 °C
• Boil Point(°C): 220 °C/0.3 mmHg
• Molecular Weight: 398.600 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 398.089 Da
• Monoisotopic Mass: 398.089 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 348.000
• 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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