Pentaerythritol tetrakis (cyanoacetate) - ≥97% , CAS No.178671-69-7

CAS: 178671-69-7 Cat. No.: P1002579 Molecular Weight: 404.300 EC Number: 605-830-2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C#N)C(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N
• IUPAC Name: [3-(2-cyanoacetyl)oxy-2,2-bis[(2-cyanoacetyl)oxymethyl]propyl] 2-cyanoacetate
• InChIKey: HTQAGAJZBGSZIY-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O8/c18-5-1-13(22)26-9-17(10-27-14(23)2-6-19,11-28-15(24)3-7-20)12-29-16(25)4-8-21/h1-4,9-12H2
• Molecular Weight: 404.300

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 Nitriles Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Carboxylic acid ester - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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

• Molecular Weight: 404.300 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 404.097 Da
• Monoisotopic Mass: 404.097 Da
• Topological Polar Surface Area: 200.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 687.000
• 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