Cis-Verbenol Details
: IUPAC Name
(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
:Chemical Class
:CAS Registry Number
13040-03-4
:Description
:Fragrance Type
balsamic
Physical and Chemical properties
| PUBCHEM ID | 164888 |
| Molecular Weight (mg/mol) | 152.233 |
| Molecular Formula | C10H16O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol |
| Canonical SMILES | C/C1=C/C(O)C2CC1C2(C)C |
| PUBCHEM IUPAC INCHIKEY | WONIGEXYPVIKFS-HRDYMLBCSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 1.6 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.838 |
| EXT CYP2D6#Prediction | 0 |
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 | 0.626861 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 |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 13040-03-4 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 13040-03-4 | Cis-Verbenol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Garden angelica | Angelica archangelican essential oil | ||
| 2 | Myrtle | Myrtus communis essential oil | ||
| 3 | Garden heliotrope | Galium odoratum essential oil | ||
| 4 | Abies sachalinensis | Abies sachalinensis essential oil | ||
| 5 | Custard apple | Annona reticulata essential oil |
Compound Image
2D Structure
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