Ethyl ethoxyacetate - ≥98% , CAS No.817-95-8

CAS: 817-95-8 Cat. No.: E195171 Formula: C₆H₁₂O₃ Molecular Weight: 132.16 Beilstein Registry Number: 1749550 EC Number: 212-447-0

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Overview

Ethyl ethoxyacetate is an ester. It is reported to participate in the ozonation of ethers.
Ethyl ethoxyacetate may be used in the preparation of ethoxyacetylacetone.

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488184440

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184440

Canonical Smiles

CCOCC(=O)OCC

IUPAC Name

ethyl 2-ethoxyacetate

InChIKey

CKSRFHWWBKRUKA-UHFFFAOYSA-N

INCHI

1S/C6H12O3/c1-3-8-5-6(7)9-4-2/h3-5H2,1-2H3

Isomeric SMILES

CCOCC(=O)OCC

WGK Germany

3

Molecular Weight

132.16

Beilstein

1749550

Reaxy-Rn

1749545

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1749545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

• Refractive Index: 1.4
• Flash Point(°F): 122 °F
• Flash Point(°C): 50 °C
• Boil Point(°C): 156 °C
• Molecular Weight: 132.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 132.079 Da
• Monoisotopic Mass: 132.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.400
• 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 817-95-8, the molecular formula is C6H12O3, and the molecular weight is 132.16 g/mol. InChIKey CKSRFHWWBKRUKA-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.