Ethyl 3,3-bis(diethoxyphosphoryl)propanoate - ≥95% , CAS No.1112-29-4

CAS: 1112-29-4 Cat. No.: E1016887 Molecular Weight: 374.300 EC Number: 821-635-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
• IUPAC Name: ethyl 3,3-bis(diethoxyphosphoryl)propanoate
• InChIKey: ZTCYNURFGOPDSN-UHFFFAOYSA-N
• INCHI: 1S/C13H28O8P2/c1-6-17-12(14)11-13(22(15,18-7-2)19-8-3)23(16,20-9-4)21-10-5/h13H,6-11H2,1-5H3
• Molecular Weight: 374.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• 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: Bisphosphonate - Dialkyl alkylphosphonate - Phosphonic acid diester - Phosphonic acid ester - 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
• Description: This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
• 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: 374.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 374.126 Da
• Monoisotopic Mass: 374.126 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 390.000
• 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