Cis-Linalooloxide Details
:
IUPAC Name
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
:Chemical Class
:CAS Registry Number
60047-17-8
:Description
:Fragrance Type
Floral
Physical and Chemical properties
| PUBCHEM ID | 22310 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 170.249 |
| Molecular Formula | C10H18O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol |
| Canonical SMILES | C=CC1(C)CCC(C(C)(C)O)O1 |
| PUBCHEM IUPAC INCHIKEY | BRHDDEIRQPDPMG-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -1.667 |
Absorption and Metabolism information
| XLOGP3 AA | 1.4 |
| CACTVS TPSA | 29.5 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.433 |
| 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 | 2.8251 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | HMGCR, TP53, SREBF2, DRD1, DRD2 |
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) |
|---|---|---|---|---|---|
| 1 | 60047-17-8 | Cis-Linalooloxide |
Compound Image
2D Structure
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