Diethyl ketomalonate - ≥95% , CAS No.609-09-6

CAS: 609-09-6 Cat. No.: D139071 Formula: CO(CO₂C₂H₅)₂ Molecular Weight: 174.15 Beilstein Registry Number: 971873 EC Number: 210-176-2

GRADE & PURITY ≥95%

Synonyms

EINECS 210-176-2 | MESOXALIC ACID DIETHYL ESTER [MI] | AI3-08189 | NSC 53478 | DTXSID5060566 | 2-oxomalonic acid diethyl ester | 2-oxo-malonic acid diethyl ester | Diethyl oxopropanedioate | F0001-1596 | UNII-H28C8N13IK | Diethyl 2-oxomalonate # | MFCD000

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

EINECS 210-176-2 | MESOXALIC ACID DIETHYL ESTER [MI] | AI3-08189 | NSC 53478 | DTXSID5060566 | 2-oxomalonic acid diethyl ester | 2-oxo-malonic acid diethyl ester | Diethyl oxopropanedioate | F0001-1596 | UNII-H28C8N13IK | Diethyl 2-oxomalonate # | MFCD000

Specifications & Purity

≥95%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

488184214

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184214

Canonical Smiles

CCOC(=O)C(=O)C(=O)OCC

IUPAC Name

diethyl 2-oxopropanedioate

InChIKey

DBKKFIIYQGGHJO-UHFFFAOYSA-N

INCHI

1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3

Isomeric SMILES

CCOC(=O)C(=O)C(=O)OCC

WGK Germany

3

Molecular Weight

174.15

Beilstein

971873

Reaxy-Rn

971873

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971873&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: Alpha-keto acids and derivatives Ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Keto acid - Dicarboxylic acid or derivatives - Alpha-keto acid - Ketone - 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

• Solubility: Fully miscible with water.
• Sensitivity: Moisture Sensitive.
• Refractive Index: 1.42
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 210 °C
• Molecular Weight: 174.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 174.053 Da
• Monoisotopic Mass: 174.053 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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 ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 609-09-6, the molecular formula is C7H10O5, and the molecular weight is 174.15 g/mol. InChIKey DBKKFIIYQGGHJO-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.