3-Octanone Details

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Physical and Chemical properties

PUBCHEM ID	246728
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	128.212
Molecular Formula	C8H16O
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
IUPAC Name	octan-3-one
Canonical SMILES	CCCCCC(=O)CC
PUBCHEM IUPAC INCHIKEY	RHLVCLIPMVJYKS-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	0.085

Absorption and Metabolism information

XLOGP3 AA	2.3
CACTVS TPSA	17.1
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	2.598
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	2.95744 g/kg_body_weight
Ocular Irritancy	None
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

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				106-68-3	3-Octanone

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Java Cittronella	CIMAP-Bio-13	Cymbopogon winterianus CIMAP-Bio-13
2	Java Cittronella	Manjari	Cymbopogon winterianus Manjari
3	Horse Mint		Mentha longifolia essential oil
4	Thymus schimperi		Thymus schimperi essential oil