Piperitone Details
:
IUPAC Name
3-methyl-6-propan-2-ylcyclohex-2-en-1-one
:Chemical Class
:CAS Registry Number
89-81-6
:Description
:Fragrance Type
mint
Physical and Chemical properties
| PUBCHEM ID | 6987 |
| Molecular Weight (g/mol) | 152.233 |
| Molecular Formula | C10H16O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 3-methyl-6-propan-2-ylcyclohex-2-en-1-one |
| Canonical SMILES | C/C1=C/C(=O)C(C(C)C)CC1 |
| PUBCHEM IUPAC INCHIKEY | YSTPAHQEHQSRJD-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.977 |
Absorption and Metabolism information
| XLOGP3 AA | 2.2 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.908 |
| 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 | Toxic |
| Rat Oral LD50 | 1.22486 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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 |
