4,4-Dimethylcyclohexanone - ≥98% , CAS No.4255-62-3

CAS: 4255-62-3 Cat. No.: D120758 Fórmula: C₈H₁₄O Peso molecular: 126.2 Número CE: 626-769-8

GRAU & PUREZA ≥98%

Synonyms

SB40536 | F9994-0706 | 4.4-dimethylcyclohexanone | MFCD00234965 | SCHEMBL307642 | 4,4-Dimethylcyclohexanone | 4,4-dimethyl-cyclohexanone | HY-W002564 | AKOS005255849 | 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-keto-butyric acid | BCP07623 | Q4129

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

SB40536 | F9994-0706 | 4.4-dimethylcyclohexanone | MFCD00234965 | SCHEMBL307642 | 4,4-Dimethylcyclohexanone | 4,4-dimethyl-cyclohexanone | HY-W002564 | AKOS005255849 | 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-keto-butyric acid | BCP07623 | Q4129

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508809176

Sorrisos canónicos

CC1(CCC(=O)CC1)C

IUPAC Name

4,4-dimethylcyclohexan-1-one

InChIKey

PXQMSTLNSHMSJB-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

CC1(CCC(=O)CC1)C

WGK Alemanha

2

Peso molecular

126.2

Reaxy-Rn

385783

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385783&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
• 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

• Solubilidade: Soluble in Methanol
• Ponto de ebulição (°C): 73°C
• Ponto de fusão (°C): 44°C
• Peso molecular: 126.200 g/mol
• XLogP3: 1.600
• 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: 113.000
• 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