Triethyl 1-oxopropane-1,2,3-tricarboxylate - ≥95% , CAS No.42126-21-6

CAS: 42126-21-6 Cat. No.: T985717 Molecular Weight: 274.270

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(C(=O)C(=O)OCC)C(=O)OCC
• IUPAC Name: triethyl 1-oxopropane-1,2,3-tricarboxylate
• InChIKey: QQVOSUPWYRHKJF-UHFFFAOYSA-N
• INCHI: 1S/C12H18O7/c1-4-17-9(13)7-8(11(15)18-5-2)10(14)12(16)19-6-3/h8H,4-7H2,1-3H3
• Molecular Weight: 274.270

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: Gamma-keto acids and derivatives Fatty acid esters Beta-keto acids and derivatives Alpha-keto acids and derivatives 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Gamma-keto acid - Beta-keto acid - Fatty acid ester - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Ketone - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - 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

• Molecular Weight: 274.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 274.105 Da
• Monoisotopic Mass: 274.105 Da
• Topological Polar Surface Area: 96.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1