Thujone (α- and β- mixture) - ≥70%(GC) , CAS No.1125-12-8

CAS: 1125-12-8 Cat. No.: T162657 Peso molecular: 152.24 Beilstein Registry Number: 7(3)379 Número EC: 214-405-7 PubChem CID: 11027

GRADE & PURITY ≥70%(GC)

Synonyms

(E)-Thujone | NSC 407281 | Thujone trans | Tanacetone | (+)-.beta.-Thujone | 3-Thujanone | FT-0770790 | Salvone | MLS002693597 | USMNOWBWPHYOEA-UHFFFAOYSA-N | 3110787XAY | NSC407281 | NSC-407281 | Chrysanthone | SMR001559544 | 4-Methyl-1-(1-methylethyl)bi

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

α,β-Thujone can be used as a chiral synthon in the total synthesis of (+)-β-cyperone and several bicyclo[3.n.1] alkanone systems.

Specifications

Sinónimos

(E)-Thujone | NSC 407281 | Thujone trans | Tanacetone | (+)-.beta.-Thujone | 3-Thujanone | FT-0770790 | Salvone | MLS002693597 | USMNOWBWPHYOEA-UHFFFAOYSA-N | 3110787XAY | NSC407281 | NSC-407281 | Chrysanthone | SMR001559544 | 4-Methyl-1-(1-methylethyl)bi

Especificaciones y pureza

≥70%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥70%(GC)

Nombres e identificadores

• Pubchem Sid: 504752053
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752053
• Sonrisas canónicas: CC1C2CC2(CC1=O)C(C)C
• IUPAC Name: 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
• InChIKey: USMNOWBWPHYOEA-UHFFFAOYSA-N
• INCHI: 1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
• Isómeros SMILES: CC1C2CC2(CC1=O)C(C)C
• CAS alternativo: 76231-76-0
• PubChem CID: 11027
• Peso molecular: 152.24
• Beilstein: 7(3)379

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Thujane monoterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: a monoterpenol

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

Propiedades químicas y físicas

• Índice de refracción: 1.455
• Rotación específica [α]: -12.0 to -18.0 deg(neat)
• Punto de inflamación (°C): 64 °C
• Punto de ebullición (°C): 84-86 °C/17 mmHg
• Peso molecular: 152.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 152.12 Da
• Monoisotopic Mass: 152.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Chongshan Yang, Dandan Duan, Chunwang Dong, Chuanxia Li, Guanglin Li, Yunhai Zhou, Yifan Gu, Yachao Liu, Chunjiang Zhao, Daming Dong.  (2023)  Detection of volatile organic compounds in adulterated tea using Fourier transform infrared spectroscopy and Proton-transfer-reaction mass spectrometry.  FOOD CHEMISTRY,      [PMID:37182490] [10.1016/j.foodchem.2023.136308]