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

CAS: 589-92-4 Cat. No.: M106719 Formule: C₇H₁₂O Poids moléculaire: 112.17 Beilstein Registry Number: 506746 Numéro CE: 209-665-3

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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.

Spécifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488181371

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

CC1CCC(=O)CC1

WGK Allemagne

1

RTECS

GW1750200

Numéro ONU

2297

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Not miscible in water.Soluble in ether and alcohol
• Indice de réfraction: 1.4443
• Point d'éclair (°F): 118.4 °F
• Point d'éclair (°C): 48℃
• Point d'ébullition (°C): 169-171°C
• Point de fusion (°C): -41℃
• Poids moléculaire: 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