ethyl 3，4-bis(phenylmethoxy)benzoate - ≥98% , CAS No.174398-83-5

CAS: 174398-83-5 Cat. No.: E725836 Fórmula: C₂₃H₂₂O₄ Peso molecular: 362.4 PubChem CID: 11325933

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3

IUPAC Name

ethyl 3,4-bis(phenylmethoxy)benzoate

InChIKey

OYGDJCJJPUKBCI-UHFFFAOYSA-N

INCHI

1S/C23H22O4/c1-2-25-23(24)20-13-14-21(26-16-18-9-5-3-6-10-18)22(15-20)27-17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3

PubChem CID

11325933

Peso molecular

362.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 362.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 362.152 Da
• Monoisotopic Mass: 362.152 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 426.000
• 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