Thujone (α- and β- Mixture)

CAT: 0013-GTR19243111-01Size: 10 mgDry Ice: NoHazardous: No

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Description

Thujone (α- and β- Mixture) is a natural monoterpene ketone used in life science research. Studies indicate its application in investigating neuropharmacological effects and GABA_A receptor modulation in both in vitro and in vivo experimental models.

CAS Number

1125-12-8

Smiles

O=C1CC2 (CC2C1C) C (C) C

Molecular Formula

C10H16O

Molecular Weight

152.23

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

3-Thujanone

Thujone is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a cyclic terpene ketone and a thujane monoterpenoid.

CAS Number	1125-12-8
PubChem CID	11027
IUPAC Name	4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Molecular Formula	C10H16O
Molecular Weight	152.23
XLogP	2.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	207

SMILES

CC1C2CC2(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

InChIKey

USMNOWBWPHYOEA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1125-12-8

CID: 11027

Formula: C10H16O

MW: 152.23

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	152.23
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	152.120115130
Monoisotopic Mass	152.120115130
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
TN8494-01	Thujone (α- and β- Mixture)
T12415-01	Thujone a+b mixture 70%
OR1078286-01	Thujone (alpha- and beta- mixture)
AR-T04995-01	Thujone-d6 (Mixture of Two Enantiomers, d6 Major)
BA2090-100	α-Thujone
T80716-01	α, β-Thujone
MBS5759014	Thujone
sc-252342A	(-) -α-Thujone
BUP11309-01	A-Thujone
TBZ2427	Alpha-Thujone

Thujone (α- and β- Mixture)

Chemical Information

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