alpha-Curcumene

alpha-Curcumene
Compound Structure:
Synonyms: alpha-Curcumene;Curcumene;644-30-4;1-methyl-4-(6-methylhept-5-en-2-yl)benzene;2-Methyl-6-p-tolyl-2-heptene;Ar-Curcumene;1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene;aryl-curcumene;2-Heptene, 2-methyl-6-p-tolyl-;aromatic curcumene
Compound ID: NMPC-593
PubChem ID:

92139

Molecular Formula: C15H22
Canonical SMILES: CC1=CC=C(C=C1)C(C)CCC=C(C)C
InChIKey: VMYXUZSZMNBRCN-UHFFFAOYSA-N
About the compound:

Alpha-curcumene is a sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group.

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]


Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

202.33 g/mol

XLogP3-AA

5.4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

4

Exact Mass

202.172150702 g/mol

Monoisotopic Mass

202.172150702 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

190

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem

Source Species: Vitex doniana
Zingiber officinale
Eucalyptus cloeziana
Tagetes erecta
Acalypha segetalis
Murraya Koenigii
Pyrenacantha staudtii
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