Triethyl phosphonoacetate - ≥98% , CAS No.867-13-0

CAS: 867-13-0 Cat. No.: T107132 Formula: C₈H₁₇O₅P Molecular Weight: 224.19 Beilstein Registry Number: 1343714 EC Number: 212-757-6 PubChem CID: 13345

GRADE & PURITY ≥98%

Synonyms

Triethyl phosphonoacetate, purum, >=97.0% (GC) | TriethylPhosphonoacetate-d2 | WLN: OPO&O&2&2&1VO2 | diethylethoxycarbonylmethyl-phosphonate | ethyldiethylphosphonoacetate | NSC 13898 | Triethyl phosphonoacetate, 98% | Phosphonoacetic Acid Triethyl Ester

Storage

Room temperature

Shipped In

Normal

Overview

Application：

Triethyl phosphonoacetate serves as a reactant used in Horner-Wadsworth-Emmons reactions, Tsuji-Trost type reactions, Intramolecular Heck-type cyclization and isomerizations and Intramolecular aryne-ene reactions. In Horner-Wadsworth-Emmons reaction, it is utilized as a reagent to prepare chiral 2-methylcyclopropanecarboxylic acid from (S)-propylene oxide.

Specifications

Synonyms

Triethyl phosphonoacetate, purum, >=97.0% (GC) | TriethylPhosphonoacetate-d2 | WLN: OPO&O&2&2&1VO2 | diethylethoxycarbonylmethyl-phosphonate | ethyldiethylphosphonoacetate | NSC 13898 | Triethyl phosphonoacetate, 98% | Phosphonoacetic Acid Triethyl Ester

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488181834

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181834

Canonical Smiles

CCOC(=O)CP(=O)(OCC)OCC

IUPAC Name

ethyl 2-diethoxyphosphorylacetate

InChIKey

GGUBFICZYGKNTD-UHFFFAOYSA-N

INCHI

1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3

Isomeric SMILES

CCOC(=O)CP(=O)(OCC)OCC

WGK Germany

3

RTECS

AG9800000

PubChem CID

13345

UN Number

3082

Molecular Weight

224.19

Beilstein

1343714

Reaxy-Rn

1343714

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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

Chemical and Physical Properties

• Solubility: Slightly miscible with water.souble in Ether;Toluene
• Refractive Index: 1.429-1.433
• Flash Point(°F): 329°F
• Flash Point(°C): 165 °C
• Boil Point(°C): 142-145°C
• Melt Point(°C): -24°C
• Molecular Weight: 224.190 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 224.081 Da
• Monoisotopic Mass: 224.081 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 206.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 867-13-0, the molecular formula is C8H17O5P, and the molecular weight is 224.19 g/mol. InChIKey GGUBFICZYGKNTD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.