2-Methylazulene , CAS No.769-86-8

CAS: 769-86-8 Cat. No.: M1357662 Summenformel: C₁₁H₁₀ Molekulargewicht: 142.2 PubChem CID: 11126379

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC2=CC=CC=CC2=C1
• IUPAC Name: 2-methylazulene
• InChIKey: ZRCFBHGCJAIXIH-UHFFFAOYSA-N
• INCHI: 1S/C11H10/c1-9-7-10-5-3-2-4-6-11(10)8-9/h2-8H,1H3
• Isomere SMILES: CC1=CC2=CC=CC=CC2=C1
• PubChem CID: 11126379
• Molekulargewicht: 142.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Klasse Unsaturated hydrocarbons
      • Subclass Olefins
        • Ebene5 Cyclic olefins
          • Ebene6 Azulenes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Klasse: Unsaturated hydrocarbons
• Subclass: Olefins
• Intermediate Tree Nodes: Cyclic olefins
• Direct Parent: Azulenes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Azulene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.
• 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

• Molekulargewicht: 142.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 142.078 Da
• Monoisotopic Mass: 142.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 114.000
• 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