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

CAS: 2979-19-3 Cat. No.: D138628 Formula: (CH₃)₂C₆H₈(=O) Peso molecolare: 126.2 Beilstein Registry Number: 7(4)56 Numero 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

Panoramica

Product Application：

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

Specifications

Sinonimi

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 |

Specifiche e purezza

≥97%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%(GC)

Nomi e identificatori

Pubchem Sid

488185246

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

CC1(CCCC(=O)C1)C

WGK Germania

3

Numero UN

1993

Gruppo di imballaggio

III

Peso molecolare

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
    • 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: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water.
• Indice di rifrazione: 1.45
• Punto di infiammabilità (°F): 59°C(lit.)
• Punto di infiammabilità (°C): 59°C(lit.)
• Punto di ebollizione (°C): 175 °C
• Peso molecolare: 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