Cyclohexanone - ACS, ≥99% , CAS No.108-94-1

CAS: 108-94-1 Cat. No.: C116453 Formule: C₆H₁₀O Poids moléculaire: 98.14 Beilstein Registry Number: 385735 Numéro CE: 203-631-1

GRADE & PURITY ACS, ≥99%

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

Synonymes

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

Spécifications et pureté

ACS, ≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

ACS

Pureté

≥99%

Noms et identifiants

Pubchem Sid

508814729

Sourires canoniques

C1CCC(=O)CC1

IUPAC Name

cyclohexanone

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

C1CCC(=O)CC1

WGK Allemagne

1

RTECS

GW1050000

Numéro ONU

1915

Groupe d'emballage

III

Poids moléculaire

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
    • 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: 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

Cibles associées (humaines)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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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

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in water, miscible in alcohol, ether, benzene, acetone and other organic solvents.
• Indice de réfraction: 1.45
• Point d'éclair (°F): 111.2 °F
• Point d'éclair (°C): 44 °C
• Point d'ébullition (°C): 155°C
• Point de fusion (°C): -47°C
• Poids moléculaire: 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