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

CAS: 52190-35-9 Cat. No.: B301280 Summenformel: C₇H₁₂OS Molekulargewicht: 144.23 EG-Nummer: 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

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Übersicht

2-(Methylthio)cyclohexanone is a 2-substituted cyclohexanone. The proportion of axial and equatorial conformation has been measured in chloroform by the Eliel method. It suggests that the in chloroform steric effect dominates over polar effect in contributing to the conformational preference. The stereoselectivity of the reduction of 2-(methylthio)cyclohexanone using different hydrides has been studied

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CSC1CCCCC1=O
• WGK Deutschland: 3
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 192.2 °F
• Flammpunkt (°C): 89 °C
• Siedepunkt (°C): 45°C/10.1mmHg
• Molekulargewicht: 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