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

CAS: 13215-88-8 Cat. No.: M1046714 Summenformel: C₁₃H₁₈O Molekulargewicht: 190.28 EG-Nummer: 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

Übersicht

Megastigmatrienone is a compound with a tobacco-like aroma.

Specifications

Synonyme

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

Spezifikationen & Reinheit

analytical standard, ≥ 45%(mixed isomers)

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Reinheit

≥ 45%(mixed isomers)

Namen und Kennungen

• Kanonisches Lächeln: 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-
• Isomere SMILES: C/C=C/C=C\1/C(=CC(=O)CC1(C)C)C
• Alternative CAS-Nummer: 13215-88-8,5164-78-3
• Molekulargewicht: 190.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Cyclic ketones
            • Ebene7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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