4-Methylcyclohexanone - ≥98% , CAS No.589-92-4

CAS: 589-92-4 Cat. No.: M106719 Fórmula: C₇H₁₂O Peso molecular: 112.17 Beilstein Registry Number: 506746 Número CE: 209-665-3

GRAU & PUREZA ≥98%

Synonyms

EINECS 209-665-3 | M0199 | STL163959 | p-methylcyclohexanone | BRN 0506746 | PS-5543 | Q22138343 | 4-Methyl-1-cyclohexanone | UNII-0L1R78K79S | 4-Methyl-1-oxocyclohexane | 4-methyl-cyclohexan-1-one | 4-methylcyclohexan-1-one | J-515780 | AKOS000118729 | E

Storage

Room temperature

Shipped In

FedEx DG Service

Visão geral

Product Application
4-Methylcyclohexanone was used in the synthesis of the pinguisane-type sesquiterpenoid acutifolone A, in racemic form. It is used as intermediates of CCNU and it can be also be used as a solvent.

Especificações

Sinónimos

EINECS 209-665-3 | M0199 | STL163959 | p-methylcyclohexanone | BRN 0506746 | PS-5543 | Q22138343 | 4-Methyl-1-cyclohexanone | UNII-0L1R78K79S | 4-Methyl-1-oxocyclohexane | 4-methyl-cyclohexan-1-one | 4-methylcyclohexan-1-one | J-515780 | AKOS000118729 | E

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488181371

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181371

Sorrisos canónicos

CC1CCC(=O)CC1

IUPAC Name

4-methylcyclohexan-1-one

InChIKey

VGVHNLRUAMRIEW-UHFFFAOYSA-N

INCHI

1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3

SMILES isoméricas

CC1CCC(=O)CC1

WGK Alemanha

1

RTECS

GW1750200

Número UN

2297

Peso molecular

112.17

Beilstein

506746

Reaxy-Rn

506746

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506746&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: Not miscible in water.Soluble in ether and alcohol
• Índice de refração: 1.4443
• Ponto de inflamação (°F): 118.4 °F
• Ponto de inflamação (°C): 48℃
• Ponto de ebulição (°C): 169-171°C
• Ponto de fusão (°C): -41℃
• Peso molecular: 112.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.600
• 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