3-Octanone Details
: IUPAC Name
octan-3-one
:Chemical Class
Ketone
:CAS Registry Number
106-68-3
:Description
:Fragrance Type
fruity
Physical and Chemical properties
PUBCHEM ID | 246728 |
Molecular Weight (mg/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. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
---|
1 |
106-68-3 |
NA |
NA |
NA |
NA |
NA |
2 |
106-68-3 |
NA |
NA |
NA |
NA |
NA |
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