2-Oxoethyl acetate - ≥98% , CAS No.5371-49-3

CAS: 5371-49-3 Cat. No.: O1044166 Formula: C₄H₆O₃ Peso molecolare: 102.09 Numero EC: 848-038-4 PubChem CID: 11115995

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC(=O)OCC=O
• IUPAC Name: 2-oxoethyl acetate
• InChIKey: GUPGZURVZDIQPM-UHFFFAOYSA-N
• INCHI: 1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3
• Isomeri SMILES: CC(=O)OCC=O
• PubChem CID: 11115995
• Peso molecolare: 102.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha-acyloxy carbonyl compounds
          • Level6 Alpha-acyloxy aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha-acyloxy carbonyl compounds
• Direct Parent: Alpha-acyloxy aldehydes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Short-chain aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-acyloxy aldehyde - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aldehyde - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha-acyloxy aldehydes. These are aldehydes that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=H, R4=H or organyl; R2,R3 = any atom).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 102.090 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 102.032 Da
• Monoisotopic Mass: 102.032 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 77.000
• 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