beta-Sesquiphellandrene

beta-Sesquiphellandrene
Compound Structure:
Synonyms: beta-Sesquiphellandrene;20307-83-9;(-)-beta-Sesquiphellandrene;(-)-(6R,7S)-sesquiphellandrene;(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene;Cyclohexene, 3-[(1S)-1,5-dimethyl-4-hexen-1-yl]-6-methylene-, (3R)-
Compound ID: NMPC-665
PubChem ID:

12315492
Molecular Formula: C15H24
Canonical SMILES: CC(CCC=C(C)C)C1CCC(=C)C=C1
InChIKey: PHWISBHSBNDZDX-LSDHHAIUSA-N
About the compound:

Beta-sesquiphellandrene is a sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

5.4

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

0Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

264

Isotope Atom Count

0

Defined Atom Stereocenter Count

2

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: Greenwayodendron suaveolens
Zingiber officinale
Plumeria alba
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