α-Thujone

CAT: 0607-BA2090-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2090-50Size:50 mg

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CAS Number

546-80-5

Form

A liquid

Molecular Formula

C10H16O

Molecular Weight

152.23

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Thujone

(-)-alpha-thujone is the (1S,4R,5R)-stereoisomer of alpha-thujone. It is an enantiomer of a (+)-alpha-thujone.

CAS Number	546-80-5
PubChem CID	261491
IUPAC Name	(1S,4R,5R)-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

C[C@@H]1[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-MRTMQBJTSA-N

Chemical Structure

2D Structure

CAS: 546-80-5

CID: 261491

Formula: C10H16O

MW: 152.23

Interactive 3D Structure

Loading 3D structure...

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	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes