2-Oxiranylmethylmalonic acid diethyl ester - ≥95% , CAS No.13353-23-6

CAS: 13353-23-6 Cat. No.: O1237371 Formula: C₁₀H₁₆O₅ Molecular Weight: 216.23

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1CO1)C(=O)OCC
• IUPAC Name: diethyl 2-(oxiran-2-ylmethyl)propanedioate
• InChIKey: IMGIKLNDIRQJEG-UHFFFAOYSA-N
• INCHI: 1S/C10H16O5/c1-3-13-9(11)8(5-7-6-15-7)10(12)14-4-2/h7-8H,3-6H2,1-2H3
• Molecular Weight: 216.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: 216.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 216.1 Da
• Monoisotopic Mass: 216.1 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1