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