Zingeberene

Zingeberene
Compound Structure:
Synonyms: Zingiberene ;495-60-3 ;alpha-Zingiberene .alpha.-Sesquiphellandrene ;(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Compound ID: NMPC-1602
PubChem ID:

92776
Molecular Formula: C15H24
Canonical SMILES: CC1=CCC(C=C1)C(C)CCC=C(C)C
InChIKey: KKOXKGNSUHTUBV-LSDHHAIUSA-N
About the compound:

Zingiberene is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiberofficinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene.

GHS Hazard Statements

• H304 (50%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]

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

• H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H411 (25%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

281.5 g/mol

XLogP3-AA

6.6

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

15

Exact Mass

281.271864740 g/mol

Monoisotopic Mass

281.271864740 g/mol

Topological Polar Surface Area

43.1Ų

Heavy Atom Count

20

Formal Charge

0

Complexity

236

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

1

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source:PubChem
Source Species: Greenwayodendron suaveolens
Zingiber officinale
Morinda lucida
Murraya Koenigii
Plumeria alba
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