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 EC: 209-665-3

CALIDAD & 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

Descripción general

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.

Especificaciones

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488181371

Pubchem Sid Url

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

Sonrisas canónicas

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

Isómeros SMILES

CC1CCC(=O)CC1

WGK Alemania

1

RTECS

GW1750200

Número ONU

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
    • 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: Not miscible in water.Soluble in ether and alcohol
• Índice de refracción: 1.4443
• Punto de inflamación (°F): 118.4 °F
• Punto de inflamación (°C): 48℃
• Punto de ebullición (°C): 169-171°C
• Punto de fusión (°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