Beta-Damascenone Details

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Physical and Chemical properties

PUBCHEM ID	5366074
Molecular Weight (g/mol)	190.281
Molecular Formula	C13H18O
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
IUPAC Name	(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Canonical SMILES	C/C=C/C(=O)/C1=C(C)/C=CCC1(C)C
PUBCHEM IUPAC INCHIKEY	POIARNZEYGURDG-FNORWQNLSA-N
Solubility Level	2
Vapour Pressure	-1.86

Absorption and Metabolism information

XLOGP3 AA	3.2
CACTVS TPSA	17.1
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	3.542
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Multi-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	0.504083 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Moderate
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Rose, Damask Rose	Noorjahan	Rosa damascena Noorjahan essential oil
2	Garden heliotrope		Galium odoratum essential oil