β-Cadinene

CAT: 0013-GTR19279319-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19279319-01Size:10 mg

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Description

β-Cadinene is a sesquiterpene found in the essential oil of cinnamon (Cinnamomum loureiroi) . It can be used as an antibacterial agent.

CAS Number

523-47-7

Smiles

[C@@H] (C) (C) [C@H]1[C@]2 ([C@] (C (C) =CC1) (CC=C (C) C2) [H]) [H]

Molecular Formula

C15H24

Molecular Weight

204.36

Notes

For research use only.

Chemical Information

beta-Cadinene

Beta-cadinene is a cadinene.

CAS Number	523-47-7
PubChem CID	10657
IUPAC Name	(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
Molecular Formula	C15H24
Molecular Weight	204.35
XLogP	4
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	293

SMILES

CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C

InChI

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1

InChIKey

USDOQCCMRDNVAH-KKUMJFAQSA-N

Chemical Structure

2D Structure

CAS: 523-47-7

CID: 10657

Formula: C15H24

MW: 204.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	204.35
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	204.187800766
Monoisotopic Mass	204.187800766
Topological Polar Surface Area	0 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	293
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