Guaiene Details
:
IUPAC Name
(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
:Chemical Class
:CAS Registry Number
3691-12-1
:Description
:Fragrance Type
woody odour
Physical and Chemical properties
| PUBCHEM ID | 5317844 |
| CAS Registry Number | 3691-12-1 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 204.35 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene |
| Canonical SMILES | C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C |
| PUBCHEM IUPAC INCHIKEY | ADIDQIZBYUABQK-RWMBFGLXSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4.6 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | True |
| AlogP98 | 4.993 |
| 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 | 0.971678 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | False |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Severe |
| 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
2D Structure
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