Jasmone Details
:
IUPAC Name
3-methyl-2-pentylcyclopent-2-en-1-one
:Chemical Class
:CAS Registry Number
1128-08-1
:Description
:Fragrance Type
jasmine
Physical and Chemical properties
| PUBCHEM ID | 62378 |
| Molecular Weight (g/mol) | 166.26 |
| Molecular Formula | C11H18O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 3-methyl-2-pentylcyclopent-2-en-1-one |
| Canonical SMILES | CCCCC/C1=C(C)/CCC1=O |
| PUBCHEM IUPAC INCHIKEY | YCIXWYOBMVNGTB-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.262 |
Absorption and Metabolism information
| XLOGP3 AA | 2.9 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.552 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.937 g/kg_body_weight |
| Ocular Irritancy | Mild |
| 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 Image
2D Structure
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