3,3-Dimethylcyclohexanone - ≥97%(GC) , CAS No.2979-19-3

CAS: 2979-19-3 Cat. No.: D138628 Fórmula: (CH₃)₂C₆H₈(=O) Peso molecular: 126.2 Beilstein Registry Number: 7(4)56 Número EC: 628-905-1

GRADE & PURITY ≥97%(GC)

Synonyms

BBL102145 | EC 628-905-1 | HY-79034 | MFCD00040178 | FT-0634586 | SB12145 | ZVJQBBYAVPAFLX-UHFFFAOYSA- | 3,3-Dimethylcyclohexane-1-one | 3,3-Dimethylcyclohexanone, 90% | EN300-72418 | SCHEMBL8749 | 3,3-Dimethylcyclohexanone | 3,3-Dimethyl-cyclohexanone |

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Application：

An interest in the boll weevil sex attractants prompted an investigation into alternative syntheses of the starting material, 3, 3-dimethylcyclohexanone.

Specifications

Sinónimos

BBL102145 | EC 628-905-1 | HY-79034 | MFCD00040178 | FT-0634586 | SB12145 | ZVJQBBYAVPAFLX-UHFFFAOYSA- | 3,3-Dimethylcyclohexane-1-one | 3,3-Dimethylcyclohexanone, 90% | EN300-72418 | SCHEMBL8749 | 3,3-Dimethylcyclohexanone | 3,3-Dimethyl-cyclohexanone |

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

Pubchem Sid

488185246

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185246

Sonrisas canónicas

CC1(CCCC(=O)C1)C

IUPAC Name

3,3-dimethylcyclohexan-1-one

InChIKey

ZVJQBBYAVPAFLX-UHFFFAOYSA-N

INCHI

1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3

Isómeros SMILES

CC1(CCCC(=O)C1)C

WGK Alemania

3

Número ONU

1993

Grupo de embalaje

III

Peso molecular

126.2

Beilstein

7(4)56

Reaxy-Rn

1524133

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1524133&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Índice de refracción: 1.45
• Punto de inflamación (°F): 59°C(lit.)
• Punto de inflamación (°C): 59°C(lit.)
• Punto de ebullición (°C): 175 °C
• Peso molecular: 126.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 126.104 Da
• Monoisotopic Mass: 126.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 125.000
• 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