Alpha-Humulene Details
:
IUPAC Name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
:Chemical Class
Sesquiterpene
:CAS Registry Number
6753-98-6
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 5281520 |
| Molecular Weight (g/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene |
| Canonical SMILES | C/C1=C/CC/C(C)=CCC(C)(C)/C=CC1 |
| PUBCHEM IUPAC INCHIKEY | FAMPSKZZVDUYOS-HRGUGZIWSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.512 |
Absorption and Metabolism information
| XLOGP3 AA | 4.5 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.035 |
| 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 | 1.02535 g/kg_body_weight |
| Ocular Irritancy | Mild |
| 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 | 6753-98-6 | NA | NA | NA | NA | NA |
| 2 | 6753-98-6 | NA | NA | NA | NA | NA |
| 3 | 6753-98-6 | NA | NA | NA | NA | NA |
| 4 | 6753-98-6 | NA | NA | NA | NA | NA |
| 5 | 6753-98-6 | NA | NA | NA | NA | NA |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 6753-98-6 | Alpha-Humulene |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Southern magnolia | Magnolia grandiflora essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)