2-Methylcyclohexanone - ≥98% , CAS No.583-60-8

CAS: 583-60-8 Cat. No.: M100791 Formule: C₇H₁₂O Poids moléculaire: 112.17 Beilstein Registry Number: 506751 Numéro CE: 209-513-6

GRADE & PURITY ≥98%

Synonyms

EN300-20182 | F0001-1522 | Q20968563 | AKOS016352943 | FS-4895 | Sexton B | 2-methylcyclohexane-1-one | 2-Methyl-1-cyclohexanone | 2-Metilcicloesanone | J-510048 | 2-METHYLCYCLOHEXANONE [FHFI] | FEMA NO. 3946 | Methylanon | NSC524 | NSC-524 | 2-Methylcycl

Storage

Room temperature

Shipped In

FedEx DG Service

Vue d’ensemble

2-Methylcyclohexanone is a cyclic ketone that is reported to occur in mint[1] and horse chestnut.

Specifications

Synonymes

EN300-20182 | F0001-1522 | Q20968563 | AKOS016352943 | FS-4895 | Sexton B | 2-methylcyclohexane-1-one | 2-Methyl-1-cyclohexanone | 2-Metilcicloesanone | J-510048 | 2-METHYLCYCLOHEXANONE [FHFI] | FEMA NO. 3946 | Methylanon | NSC524 | NSC-524 | 2-Methylcycl

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488181334
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181334
• Sourires canoniques: CC1CCCCC1=O
• IUPAC Name: 2-methylcyclohexan-1-one
• InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N
• INCHI: 1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
• Isomères SMILES: CC1CCCCC1=O
• WGK Allemagne: 1
• RTECS: GW1750000
• Numéro ONU: 2297
• Groupe d'emballage: III
• Poids moléculaire: 112.17
• Beilstein: 506751
• Reaxy-Rn: 506751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506751&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

Cibles associées (humaines)

CA2 Tclin Carbonic anhydrase 2 (1 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water. Soluble in methanol and diethyl ether.
• Indice de réfraction: 1.448
• Point d'éclair (°F): 118.4℉
• Point d'éclair (°C): 48°C
• Point d'ébullition (°C): 162-163°C
• Point de fusion (°C): -14°C
• Poids moléculaire: 112.170 g/mol
• XLogP3: 1.500
• 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: 96.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Références

1. Hong Jiang, Hang Zhu, Zhenchen Tang, Jiuxuan Zhang, Zhengyan Qu, Weihong Xing, Rizhi Chen.  (2024)  Experimental and Kinetic Model for Enhanced Liquid-Phase Hydrogenation of o-Cresol in a Distributor-Type Multichannel Ceramic Membrane Reactor.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c02947]