Zingerone

Compound Structure:

Synonyms:

ZINGERONE ;Vanillylacetone ;122-48-5 ;4-(4-Hydroxy-3-methoxyphenyl)butan-2-one ;Zingiberone

Compound ID:

NMPC-1603

PubChem ID:

31211

Molecular Formula:

C11H14O3

Canonical SMILES:

CC(=O)CCC1=CC(=C(C=C1)O)OC

InChIKey:

OJYLAHXKWMRDGS-UHFFFAOYSA-N

About the compound:

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 1413 of 1421 companies (only ~ 0.6% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	194.23 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	194.094294304 g/mol
Monoisotopic Mass	194.094294304 g/mol
Topological Polar Surface Area	46.5Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	191
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Yellowish to yellow-brown crystalline mass, sweet, spicy, warm, heavy floral, mildly animal balsamic, vanilla like odour
Boiling Point	187-188 °C @ 14 mm Hg
Melting Point	40.5 °C
Density	1.138-1.139 @ 25 °C
Solubility	Sparingly sol in water, petroleum ether; sol in ether, dilalkalies

Source:PubChem

Source Species:

Plumeria alba

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