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α, β-Thujone

CAT: 0013-GTR19219185-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219185-01Size:5 mg
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Description
Alpha, beta-Thujone, a bioactive monoterpene found in essential oils, is used in neuroscience and toxicology research. Studies indicate it can induce seizures at high doses and has been associated with tumorigenic effects in male rats in vivo, supporting its role as a tool for investigating neurotoxicity and carcinogenicity.
CAS Number
76231-76-0
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (C) (C) [C@]12[C@] (C1) (C (C) C (=O) C2) [H]
Molecular Formula
C10H16O
Molecular Weight
152.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

alpha, beta-Thujone
CAS Number76231-76-0
PubChem CID10931629
IUPAC Name(1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Molecular FormulaC10H16O
Molecular Weight152.23
XLogP2.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity207
SMILES
CC1[C@H]2C[C@]2(CC1=O)C(C)C
InChI
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
InChIKey
USMNOWBWPHYOEA-VWHDNNRLSA-N
Chemical Structure
2D Structure
2D structure of alpha, beta-Thujone
CAS: 76231-76-0
CID: 10931629
Formula: C10H16O
MW: 152.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.23
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass152.120115130
Monoisotopic Mass152.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
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CatalogName
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sc-239168α, β-Thujone
BUP11309-01A-Thujone
TN8494-01Thujone (α- and β- Mixture)
CS-O-58200Cis-Thujone
HY-121618Rα-Thujone (Standard)
TRC-T006230-0.5MLalpha-Thujone
AR-T04994-01Beta-Thujone

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