Beta bisabolene

Compound Structure:

Synonyms:

beta-Bisabolene;495-61-4;(S)-beta-bisabolene;(-)-beta-bisabolene;l-beta-Bisabolene;.beta.-Bisabolene;(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene;(S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene;(-)-.beta.-bisabolene

Compound ID:

NMPC-653

PubChem ID:

10104370

Molecular Formula:

C15H24

Canonical SMILES:

CC1=CCC(CC1)C(=C)CCC=C(C)C

InChIKey:

XZRVRYFILCSYSP-OAHLLOKOSA-N

About the compound:

(S)-beta-bisabolene is a beta-bisabolene which has (1S)-configuration. It is an enantiomer of a (R)-beta-bisabolene.

GHS Hazard Statements

• H304 (100%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

• H332 (25.08%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	204.35 g/mol
XLogP3-AA	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	4
Exact Mass	204.187800766 g/mol
Monoisotopic Mass	204.187800766 g/mol
Topological Polar Surface Area	0Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	274
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Bryophyllum pinnatum
Ehretia cymosa
Ocimum basilicum
Pachira glabra
Zingiber officinale
Tithonia rotundifolia
Morinda lucida
Plumeria alba
Pyrenacantha staudtii

Download SDF