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

CAS: 13215-88-8 Cat. No.: M1046714 分子式: C₁₃H₁₈O 分子量: 190.28 EC番号: 236-187-2

グレード＆純度 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

概要

Megastigmatrienone is a compound with a tobacco-like aroma.

仕様

同義語

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

仕様と純度

analytical standard, ≥ 45%(mixed isomers)

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

分析用標準物質

純度

≥ 45%(mixed isomers)

名前と識別子

カノニカル・スマイル

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-

異性体SMILES

C/C=C/C=C\1/C(=CC(=O)CC1(C)C)C

代替CAS番号

13215-88-8,5164-78-3

分子量

190.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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