1,2-Benzenedicarboxylic acid, 1-butyl ester, copper(2+) salt (2:1) - ≥95% , CAS No.5423-38-1

CAS: 5423-38-1 Cat. No.: B1222414 Molecular Weight: 506 EC Number: 226-554-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)C1=CC=CC=C1C(=O)[O-].CCCCOC(=O)C1=CC=CC=C1C(=O)[O-].[Cu+2]
• IUPAC Name: copper;2-butoxycarbonylbenzoate
• InChIKey: FQHSBEXCSPGVGY-UHFFFAOYSA-L
• INCHI: 1S/2C12H14O4.Cu/c2*1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;/h2*4-7H,2-3,8H2,1H3,(H,13,14);/q;;+2/p-2
• Molecular Weight: 506

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Organic copper salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Organic transition metal salt - Carboxylic acid - Organic oxygen compound - Organic copper salt - Hydrocarbon derivative - Organic oxide - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 506.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 505.092 Da
• Monoisotopic Mass: 505.092 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 244.000
• 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: 3

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