Ethanone, 1-oxiranyl- - ≥95% , CAS No.4401-11-0

CAS: 4401-11-0 Cat. No.: E1065927 分子式: C₄H₆O₂ 分子量: 86.09 PubChem CID: 20429

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(=O)C1CO1
• IUPAC Name: 1-(oxiran-2-yl)ethanone
• InChIKey: YBWJKTAELMMCHQ-UHFFFAOYSA-N
• INCHI: 1S/C4H6O2/c1-3(5)4-2-6-4/h4H,2H2,1H3
• 異性体SMILES: CC(=O)C1CO1
• PubChem CID: 20429
• 分子量: 86.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketone - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

化学的性質と物理的性質

• 分子量: 86.090 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 86.0368 Da
• Monoisotopic Mass: 86.0368 Da
• Topological Polar Surface Area: 29.600 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 77.600
• 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