Cis-Linalool Oxide Details
: IUPAC Name
5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
Floral
Physical and Chemical properties
| PUBCHEM ID | 529304 |
| Molecular Weight (mg/mol) | 170.249 |
| Molecular Formula | C10H18O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol |
| Canonical SMILES | C=CC(C)(O)CCC1OC1(C)C |
| PUBCHEM IUPAC INCHIKEY | SATQWIIUJKWZNO-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 1.4 |
| CACTVS TPSA | 32.8 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.433 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 2.10882 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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Cis-Linalool Oxide |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Clarysage | CIM-Chandni | Salvia sclarea CIM-Chandni essential oil | |
| 2 | Geranium | Pelargonium roseum essential oil | ||
| 3 | Geranium, Rose Scented Geranium | Kelkar | Pelargonium graveolens Kelkar essential oil | |
| 4 | Lemon grass | Cymbopogan citratus essential oil | ||
| 5 | Languas galanga | Alpinia galanga essential oil | ||
| 6 | Bushkiller | Cayratia japonica essential oil | ||
| 7 | Bushkiller | Cayratia japonica essential oil |
Compound Image
2D Structure
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