Curlone Details
:
IUPAC Name
(6S)-2-methyl-6-[(1S)-4-methylidenecyclohex-2-en-1-yl]hept-2-en-4-one
:Chemical Class
Sesquiterpene
:CAS Registry Number
87440-60-6
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 14287405 |
| CAS Registry Number | 87440-60-6 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 218.33 |
| Molecular Formula | C15H22O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (6S)-2-methyl-6-[(1S)-4-methylidenecyclohex-2-en-1-yl]hept-2-en-4-one |
| Canonical SMILES | C[C@@H](CC(=O)C=C(C)C)[C@@H]1CCC(=C)C=C1 |
| PUBCHEM IUPAC INCHIKEY | JIJQKFPGBBEJNF-KBPBESRZSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4 |
| CACTVS TPSA | 17.1 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 4.133 |
| 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 | 1.38263 |
| Ocular Irritancy | None |
| 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) |
|---|
Compound Image
-Curlone.png)
2D Structure
-Curlone.png)
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