2-(Methylthio)cyclohexanone - ≥98% , CAS No.52190-35-9

CAS: 52190-35-9 Cat. No.: B301280 Formule: C₇H₁₂OS Poids moléculaire: 144.23 Numéro CE: 623-576-0

GRADE & PURITY ≥98%

Synonyms

AKOS009156581 | 2-(Methylthio)cyclohexanone | SCHEMBL1713454 | 2-(Methylthio)cyclohexan-1-one | 2-(methylsulfanyl)cyclohexan-1-one | 2-(Methylthio)cyclohexanone, 98% | alpha-methylthiocyclohexanone | 2-methylsulfanylcyclohexan-1-one | DTXSID00401159

Storage

Stocker à 2-8°C, chargé d'argon

Shipped In

Glace humide

Vue d’ensemble

la 2-(Methylthio)cyclohexanone est une cyclohexanone substituée en position 2. La proportion de conformation axiale et équatoriale a été mesurée dans le chloroforme par la méthode Eliel. Cela suggère que l'effet stérique dans le chloroforme domine l'effet polaire en contribuant à la préférence conformationnelle. La stéréosélectivité de la réduction de la 2-(méthylthio)cyclohexanone à l'aide de différents hydrures a été étudiée

Specifications

Synonymes

AKOS009156581 | 2-(Methylthio)cyclohexanone | SCHEMBL1713454 | 2-(Methylthio)cyclohexan-1-one | 2-(methylsulfanyl)cyclohexan-1-one | 2-(Methylthio)cyclohexanone, 98% | alpha-methylthiocyclohexanone | 2-methylsulfanylcyclohexan-1-one | DTXSID00401159

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Stocker à 2-8°C, chargé d'argon

Expédié en

Glace humide

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CSC1CCCCC1=O
• IUPAC Name: 2-methylsulfanylcyclohexan-1-one
• InChIKey: QFABNUVNDKOIEH-UHFFFAOYSA-N
• INCHI: 1S/C7H12OS/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
• Isomères SMILES: CSC1CCCCC1=O
• WGK Allemagne: 3
• Poids moléculaire: 144.23
• Reaxy-Rn: 1857819
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1857819&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: Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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

• Point d'éclair (°F): 192.2 °F
• Point d'éclair (°C): 89 °C
• Point d'ébullition (°C): 45°C/10.1mmHg
• Poids moléculaire: 144.240 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 144.061 Da
• Monoisotopic Mass: 144.061 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 111.000
• 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