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

CAS: 2979-19-3 Cat. No.: D138628 分子式: (CH₃)₂C₆H₈(=O) 分子量: 126.2 Beilstein Registry Number: 7(4)56 EC番号: 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

概要

Product Application：

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

Specifications

同義語

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 |

仕様と純度

≥97%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥97%(GC)

名前と識別子

• パブケム・シド: 488185246
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488185246
• カノニカル・スマイル: 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
• 異性体SMILES: CC1(CCCC(=O)C1)C
• WGKドイツ: 3
• UN番号: 1993
• 包装グループ: III
• 分子量: 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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Insoluble in water.
• 屈折率: 1.45
• 引火点（°F）: 59°C(lit.)
• 引火点（°C）: 59°C(lit.)
• 沸点（°C）: 175 °C
• 分子量: 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