Ethyl 2-(diethoxyphosphoryl)hexanoate - ≥98% , CAS No.4134-14-9

CAS: 4134-14-9 Cat. No.: E1257906 Fórmula: C₁₂H₂₅O₅P Peso molecular: 280.3 PubChem CID: 13706991

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CCCCC(C(=O)OCC)P(=O)(OCC)OCC
• IUPAC Name: ethyl 2-diethoxyphosphorylhexanoate
• InChIKey: XFALQKGHLZQHIL-UHFFFAOYSA-N
• INCHI: 1S/C12H25O5P/c1-5-9-10-11(12(13)15-6-2)18(14,16-7-3)17-8-4/h11H,5-10H2,1-4H3
• SMILES isoméricas: CCCCC(C(=O)OCC)P(=O)(OCC)OCC
• PubChem CID: 13706991
• Peso molecular: 280.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dialkyl alkylphosphonates Phosphonic acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid diester - Fatty acid ester - Phosphonic acid ester - Organophosphonic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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: 280.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 280.144 Da
• Monoisotopic Mass: 280.144 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 270.000
• 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