3-Nonanal Details
:
IUPAC Name
nonan-3-one
:Chemical Class
Alcohol
:CAS Registry Number
925-78-0
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 61235 |
| Molecular Weight (g/mol) | 142.239 |
| Molecular Formula | C9H18O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| IUPAC Name | nonan-3-one |
| Canonical SMILES | CCCCCCC(=O)CC |
| PUBCHEM IUPAC INCHIKEY | IYTXKIXETAELAV-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.361 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.054 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.68286 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | ALDH7A1, PPIG, SLC6A4, CHRNA7, ADA, ECE1, SLC6A2, SLC6A3, JAK2, ADAM17, ITGAL, SLC18A2, SOD1, PIK3R1, PTPN3 |
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 | 925-78-0 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 925-78-0 | 3-Nonanal |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | American wild mint | Mentha essential canadensis essential oil |
Compound Image
2D Structure
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