Diethyl oxalate - analytical standard , CAS No.95-92-1

CAS: 95-92-1 Cat. No.: D489097 Molecular Weight: 146.14 Beilstein Registry Number: 606350 EC Number: 202-464-1

GRADE & PURITY Analytical standard

Synonyms

DIETHYL OXALATE|95-92-1|Ethyl oxalate|diethyloxalate|Ethanedioic acid, diethyl ester|Diethyl ethanedioate|Oxalic acid, diethyl ester|Oxalic ether|Oxalic Acid Diethyl Ester|NSC 8851|Diethylester kyseliny stavelove|Diethyl ester of oxalic acid|860M3ZWF6J|DT

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

DIETHYL OXALATE | 95-92-1 | Ethyl oxalate | diethyloxalate | Ethanedioic acid, diethyl ester | Diethyl ethanedioate | Oxalic acid, diethyl ester | Oxalic ether | Oxalic Acid Diethyl Ester | NSC 8851 | Diethylester kyseliny stavelove | Diethyl ester of oxalic acid | 860M3ZWF6J | DT

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)OCC
• IUPAC Name: diethyl oxalate
• InChIKey: WYACBZDAHNBPPB-UHFFFAOYSA-N
• INCHI: 1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=O)OCC
• WGK Germany: 1
• RTECS: RO2800000
• UN Number: 2525
• Packing Group: III
• Molecular Weight: 146.14
• Beilstein: 606350
• Reaxy-Rn: 606350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606350&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Sensitivity: Moisture sensitive
• Refractive Index: 1.4101
• Flash Point(°F): 168.8℉
• Flash Point(°C): 76°C
• Boil Point(°C): 185°C
• Melt Point(°C): -41°C
• Molecular Weight: 146.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 146.058 Da
• Monoisotopic Mass: 146.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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

References

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