Products for Research Use Only
RegisterLogin

α, β-Thujone

CAT: 0804-HY-W751152-01Size: 25 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-W751152-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
α, β-Thujone is a component of the essential oils of some plants. α, β-Thujone causes cancers in male rats and induces seizures in the highest doses[1].
CAS Number
76231-76-0
UNSPSC
12352211
Hazard Statement
H302
Target
GABA Receptor
Type
Natural Products
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/α-β-thujone.html
Solubility
10 mM in DMSO
Smiles
CC([C@]12[C@](C(C(C2)=O)C)([H])C1)C
Molecular Formula
C10H16O
Molecular Weight
152.23
Precautions
H302
References & Citations
[1]National Toxicology Program, et al. Toxicology and carcinogenesis studies of alpha, beta-thujone (CAS No. 76231-76-0) in F344/N rats and B6C3F1 mice (gavage studies) . Natl Toxicol Program Tech Rep Ser. 2011, 570.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Natural Products
Clinical Information
No Development Reported

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
HY-156485Sβ-Thujene-d2

Alternative Products

CatalogName
BA2090-100α-Thujone
T80716-01α, β-Thujone
MBS5759014Thujone
sc-252342A(-) -α-Thujone
BUP11309-01A-Thujone
TBZ2427Alpha-Thujone
TN8494-01Thujone (α- and β- Mixture)
CS-O-58200Cis-Thujone
AR-T04994-01Beta-Thujone
TRC-T405805-50MGa,b-Thujone (>90%)

Popular Products