Acetoin Details

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Physical and Chemical properties

PUBCHEM ID	179
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	88.108
Molecular Formula	C4H8O2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
IUPAC Name	3-hydroxybutan-2-one
Canonical SMILES	CC(=O)C(C)O
PUBCHEM IUPAC INCHIKEY	ROWKJAVDOGWPAT-UHFFFAOYSA-N
Solubility Level	5
Vapour Pressure	0.127

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	43.37
BBB Level	3
Absorption Level	1
EXT PPB#Prediction	0
AlogP98	-0.292
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Single-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Multi-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	1.09017
Ocular Irritancy	Moderate
Hepatotoxic#Prediction	1
Effected Human Genes	NA

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
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				513-86-0	Acetoin

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Papaya		Carica papaya essential oil
2	Papaya		Carica papaya essential oil