Tabanone - analytical standard, ≥ 45%(mixed isomers) , CAS No.13215-88-8

CAS: 13215-88-8 Cat. No.: M1046714 Formule: C₁₃H₁₈O Poids moléculaire: 190.28 Numéro CE: 236-187-2

GRADE & PURITY Analytical standard, ≥ 45%(mixed isomers)

Synonyms

Megastigmatrienone | 4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Megastigmatrienone is a compound with a tobacco-like aroma.

Specifications

Synonymes

Megastigmatrienone | 4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one

Spécifications et pureté

analytical standard, ≥ 45%(mixed isomers)

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Étalon d'analyse

Pureté

≥ 45%(mixed isomers)

Noms et identifiants

• Sourires canoniques: CC=CC=C1C(=CC(=O)CC1(C)C)C
• IUPAC Name: (4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
• InChIKey: CBQXHTWJSZXYSK-DFTQQVSXSA-N
• INCHI: 1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7-
• Isomères SMILES: C/C=C/C=C\1/C(=CC(=O)CC1(C)C)C
• CAS alternatif: 13215-88-8,5164-78-3
• Poids moléculaire: 190.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 190.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 190.136 Da
• Monoisotopic Mass: 190.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 327.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1