3-methoxycyclobutan-1-one - ≥97% , CAS No.30830-25-2

CAS: 30830-25-2 Cat. No.: M176071 Fórmula: C₅H₈O₂ Peso molecular: 100.117 Número CE: 880-816-9

GRAU & PUREZA ≥97%

Storage

Room temperature

Shipped In

Normal

Especificações

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

COC1CC(=O)C1

IUPAC Name

3-methoxycyclobutan-1-one

InChIKey

LZKSSLYIICHJEO-UHFFFAOYSA-N

INCHI

1S/C5H8O2/c1-7-5-2-4(6)3-5/h5H,2-3H2,1H3

SMILES isoméricas

COC1CC(=O)C1

Peso molecular

100.117

Reaxy-Rn

2428586

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2428586&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Ether - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 100.120 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 80.100
• 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