Triethyl isocitrate , CAS No.16496-37-0

CAS: 16496-37-0 Cat. No.: T978446 Molecular Weight: 276.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(C(C(=O)OCC)O)C(=O)OCC
• IUPAC Name: triethyl 1-hydroxypropane-1,2,3-tricarboxylate
• InChIKey: BFSUGKVPVMLOQN-UHFFFAOYSA-N
• INCHI: 1S/C12H20O7/c1-4-17-9(13)7-8(11(15)18-5-2)10(14)12(16)19-6-3/h8,10,14H,4-7H2,1-3H3
• Molecular Weight: 276.280

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: Fatty acid esters Beta hydroxy acids and derivatives Monosaccharides Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Monosaccharide - Hydroxy acid - Secondary alcohol - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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: 276.280 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 276.121 Da
• Monoisotopic Mass: 276.121 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1