2-Acetylcyclohexanone - ≥97%(GC) , CAS No.874-23-7

CAS: 874-23-7 Cat. No.: A151668 Fórmula: C₈H₁₂O₂ Peso molecular: 140.18 Número CE: 212-858-5

GRADE & PURITY ≥97%(GC)

Synonyms

AKOS005206863 | NSC 7713 | NSC7713 | NSC-7713 | AI3-19261 | Tox21_202874 | CAS-874-23-7 | AM9964 | 2-Acetylcyclohexanone, 97% | 2-ACETYLCYCLOHEXANONE | 2-acetyl-cyclohexanone | 2-Acetyl-1-cyclohexanone | DTXSID0049365 | FT-0610974 | AC-22529 | SC11832 | 2

Storage

Argon charged,Room temperature

Shipped In

Normal

Visão geral

The keto-enol tautomerism of 2-acetylcyclohexanone (ACHE) in water was studied.
2-Acetylcyclohexanone was used in the synthesis of anilinoethanolamines.

Specifications

Sinónimos

AKOS005206863 | NSC 7713 | NSC7713 | NSC-7713 | AI3-19261 | Tox21_202874 | CAS-874-23-7 | AM9964 | 2-Acetylcyclohexanone, 97% | 2-ACETYLCYCLOHEXANONE | 2-acetyl-cyclohexanone | 2-Acetyl-1-cyclohexanone | DTXSID0049365 | FT-0610974 | AC-22529 | SC11832 | 2

Especificações e pureza

≥97%(GC)

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥97%(GC)

Nomes e identificadores

Pubchem Sid

508808035

Sorrisos canónicos

CC(=O)C1CCCCC1=O

IUPAC Name

2-acetylcyclohexan-1-one

InChIKey

OEKATORRSPXJHE-UHFFFAOYSA-N

INCHI

1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3

SMILES isoméricas

CC(=O)C1CCCCC1=O

WGK Alemanha

3

Peso molecular

140.18

Reaxy-Rn

1858621

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1858621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-diketone - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• External Descriptors: a small molecule

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

• Solubilidade: Not miscible in water.
• Sensibilidade: Air sensitive
• Índice de refração: 1.5090 to 1.5110
• Ponto de inflamação (°F): 174.2 °F
• Ponto de inflamação (°C): 79°C
• Ponto de ebulição (°C): 111-112 °C/18 mmHg
• Peso molecular: 140.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 140.084 Da
• Monoisotopic Mass: 140.084 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 161.000
• 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