(−)-α-Thujone - Moligand™, ≥96%(GC) , CAS No.546-80-5

CAS: 546-80-5 Cat. No.: T464215 Fórmula: C₁₀H₁₆O Peso molecular: 152.23 Número EC: 208-912-2

GRADE & PURITY Moligand™, ≥96%(GC)

Synonyms

(-)-3-thujanone | (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one | (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one | α-Thujone

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

(-)-α-Thujone, a monoterpene ketone found in the essential oil ofThuja occidentalis,shows potent antitumorigenic effect.

Specifications

Sinónimos

(-)-3-thujanone | (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one | (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one | α-Thujone

Especificaciones y pureza

Moligand™, ≥96%(GC)

Mecanismos bioquímicos y fisiológicos

GABAA receptor antagonist.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ACTIVATOR

Nota

Chiral building block

Pureza

≥96%(GC)

Nombres e identificadores

• Pubchem Sid: 504758196
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758196
• Sonrisas canónicas: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
• IUPAC Name: (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
• InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N
• INCHI: 1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
• Isómeros SMILES: C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C
• WGK Alemania: 3
• RTECS: XO9625000
• Peso molecular: 152.23

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: Bicyclic monoterpenoids

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

Objetivos asociados (humanos)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL
• Sensibilidad: Air sensitive；Heat sensitive
• Índice de refracción: n20/D 1.450
• Rotación específica [α]: α20/D -19°±2.0° neat
• Punto de inflamación (°F): 147.2 °F
• Punto de inflamación (°C): 64 °C
• 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: 3
• 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

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]

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥96% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 546-80-5, the molecular formula is C10H16O, and the molecular weight is 152.23 g/mol. InChIKey USMNOWBWPHYOEA-MRTMQBJTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.