CHAMAZULEN - analytical standard, ≥95.0%(GC) , CAS No.529-05-5

CAS: 529-05-5 Cat. No.: C693462 Número CE: 208-449-6 PubChem CID: 10719

GRAU & PUREZA Analytical standard, ≥95%(GC)

Storage

Room temperature

Especificações

Especificações e pureza

analytical standard, ≥95.0%(GC)

Condições de armazenamento de armazenamento

Room temperature

Grau

Padrão analítico

Pureza

≥95%(GC)

Nomes e identificadores

Sorrisos canónicos

CCC1=CC2=C(C=CC2=C(C=C1)C)C

IUPAC Name

7-ethyl-1,4-dimethylazulene

InChIKey

GXGJIOMUZAGVEH-UHFFFAOYSA-N

INCHI

1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

SMILES isoméricas

CCC1=CC2=C(C=CC2=C(C=C1)C)C

CAS alternativo

529-05-5

PubChem CID

10719

Termos de entrada MeSH

7-ethyl-1,4-dimethyl-azulene;7-ethyl-1,4-dimethylazulene;chamazulene

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Azulenes Aromatic hydrocarbons Polycyclic hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Azulene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• External Descriptors: Guaiane sesquiterpenoids

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 184.280 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 184.125 Da
• Monoisotopic Mass: 184.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 184.000
• 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