5-diethoxyphosphorylpentanoic Acid - ≥97% , CAS No.55881-52-2

CAS: 55881-52-2 Cat. No.: D1345962 Formule: C₉H₁₉O₅P Poids moléculaire: 238.22 PubChem CID: 2773735

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CCOP(=O)(CCCCC(=O)O)OCC
• IUPAC Name: 5-diethoxyphosphorylpentanoic acid
• InChIKey: YGEORQNREMLBKS-UHFFFAOYSA-N
• INCHI: 1S/C9H19O5P/c1-3-13-15(12,14-4-2)8-6-5-7-9(10)11/h3-8H2,1-2H3,(H,10,11)
• Isomères SMILES: CCOP(=O)(CCCCC(=O)O)OCC
• PubChem CID: 2773735
• Poids moléculaire: 238.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Fatty acids and conjugates Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Fatty acid - Phosphonic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 238.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 238.097 Da
• Monoisotopic Mass: 238.097 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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