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α, β-Thujone

CAT: 0931-T80716-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80716-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76231-76-0
Target
GABA Receptor
Related Pathways
Membrane transporter/Ion channel, Neuroscience
Bioactivity
Alpha, beta-Thujone, a constituent of various plant essential oils, has been linked to cancer development in male rats and can provoke seizures at maximal dosages [1].
Smiles
C(C)(C)[C@]12[C@](C1)(C(C)C(=O)C2)[H]
Molecular Formula
C10H16O
Molecular Weight
152.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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

Alternative Products

CatalogName
AB3242α-Thujone
MBS5759014Thujone
sc-252342A(-) -α-Thujone
sc-239168α, β-Thujone
BUP11309-01A-Thujone
TBZ2427Alpha-Thujone
GTR19243111-01Thujone (α- and β- Mixture)
CS-O-58200Cis-Thujone
HY-121618Rα-Thujone (Standard)
AR-T04994-01Beta-Thujone

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