Tributyl aconitate - ≥97%, Stabilized with TBC , CAS No.7568-58-3

CAS: 7568-58-3 Cat. No.: T1066415 Molecular Weight: 342.4 EC Number: 231-468-6 PubChem CID: 5370335

GRADE & PURITY ≥97%, Stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥97%, Stabilized with TBC

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC
• IUPAC Name: tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate
• InChIKey: BANLNYYTSYHBAP-SQFISAMPSA-N
• INCHI: 1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13-
• Isomeric SMILES: CCCCOC(=O)C/C(=C/C(=O)OCCCC)/C(=O)OCCCC
• PubChem CID: 5370335
• Molecular Weight: 342.4

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 Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

• Molecular Weight: 342.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 16
• Exact Mass: 342.204 Da
• Monoisotopic Mass: 342.204 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1