4abeta,7alpha,7abeta-Nepetalactone Details
:
IUPAC Name
(4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
:Chemical Class
Monoterpenoids
:CAS Registry Number
21651-53-6
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6431022 |
| CAS Registry Number | 21651-53-6 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 166.22 |
| Molecular Formula | C10H14O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one |
| Canonical SMILES | C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C |
| PUBCHEM IUPAC INCHIKEY | ZDKZHVNKFOXMND-XVYDVKMFSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 1.9 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | False |
| AlogP98 | 1.843 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.62762 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | False |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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