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

CAS: 108-94-1 Cat. No.: C615386 Fórmula: C₆H₁₀O Peso molecular: 98.14 Beilstein Registry Number: 385735 Número CE: 203-631-1

GRADE & PURITY ≥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

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

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

504751531

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751531

Sorrisos canónicos

C1CCC(=O)CC1

IUPAC Name

cyclohexanone

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

C1CCC(=O)CC1

WGK Alemanha

1

RTECS

GW1050000

Número UN

1915

Grupo de embalagem

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
    • 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
• Descrição: 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

Alvos associados (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

Alvos associados (não 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 ação

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water, miscible with most organic solvents such as alcohol, ether, benzene, acetone, etc.
• Índice de refração: 1.45
• Ponto de inflamação (°F): 111.2 °F
• Ponto de inflamação (°C): 44 °C
• Ponto de ebulição (°C): 155°C
• Ponto de fusão (°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