Alpha-Gurjunene Details
: IUPAC Name
(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
:Chemical Class
Alkene
:CAS Registry Number
489-40-7
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 15560276 |
| Molecular Weight (mg/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene |
| Canonical SMILES | C/C1=C2C(CC1)C(C)CCC3C2C3(C)C |
| PUBCHEM IUPAC INCHIKEY | SPCXZDDGSGTVAW-XIDUGBJDSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.145 |
Absorption and Metabolism information
| XLOGP3 AA | 4.1 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.363 |
| 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 | 0.409346 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
