Cyclohexanone - Standard for GC , CAS No.108-94-1

CAS: 108-94-1 Cat. No.: C116454 Fórmula: C₆H₁₀O Peso molecular: 98.14 Beilstein Registry Number: 385735 Número EC: 203-631-1

GRADE & PURITY Standard for GC

Synonyms

Cyclohexanon(dutch) | bmse000405 | Cyclic ketone | Cyclohexanone [UN1915] [Flammable liquid] | Cykloheksanon [Polish] | HSDB 186 | NCGC00091786-01 | NSC5711 | NSC-5711 | CAS-108-94-1 | F0001-0185 | Cyclohexanone, LR, >=99% | Z104474256 | BDBM6 | Cyclohex

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

Cyclohexanon(dutch) | bmse000405 | Cyclic ketone | Cyclohexanone [UN1915] [Flammable liquid] | Cykloheksanon [Polish] | HSDB 186 | NCGC00091786-01 | NSC5711 | NSC-5711 | CAS-108-94-1 | F0001-0185 | Cyclohexanone, LR, >=99% | Z104474256 | BDBM6 | Cyclohex

Especificaciones y pureza

Standard for GC

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Grado

Standard for GC

Nombres e identificadores

Pubchem Sid

508814730

Sonrisas canónicas

C1CCC(=O)CC1

IUPAC Name

cyclohexanone

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

INCHI

1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

Isómeros SMILES

C1CCC(=O)CC1

WGK Alemania

1

RTECS

GW1050000

Número ONU

1915

Grupo de embalaje

III

Peso molecular

98.14

Beilstein

385735

Reaxy-Rn

385735

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385735&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: a small molecule

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

Objetivos asociados (humanos)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water, miscible in alcohol, ether, benzene, acetone and other organic solvents.
• Índice de refracción: 1.45
• Punto de inflamación (°F): 111.2 °F
• Punto de inflamación (°C): 44 °C
• Punto de ebullición (°C): 155°C
• Punto de fusión (°C): -47°C
• Peso molecular: 98.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.0732 Da
• Monoisotopic Mass: 98.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.200
• 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