HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4-Dihydrocadalene
α-calacorene · alfa-Calacorene · alpha-Calacorene · 3,4-Dihydrocadalene · (S)-1,2-Dihydro-4,7-dimethyl-1-isopropylnaphthalene · Naphthalene, 1,2-dihydro-4,7-dimethyl-1-(1-methylethyl)-, (1S)-
Identifiers & Physical Properties
| CAS No. | 21391-99-1 |
|---|---|
| Molecular formula | C15H20 |
| Average molar mass | 200.32 g/mol |
| Monoisotopic mass | 200.15650064 g/mol |
| SMILES | CC1=CCC(C(C)C)c2cc(C)ccc21 |
| InChIKey | CUUMXRBKJIDIAY-UHFFFAOYSA-N |
| PubChem CID | 528708 |
| ChEBI | CHEBI:88732 |
Chemical & Physical Properties
| XLogP | 4.4 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 1 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 249 |
| Boiling point | 289.00 to 290.00 °C. @ 760.00 mm Hg289.8±25.0 °C(Predicted) |
| Density | 0.927±0.06 g/cm3(Predicted) |
| Odor | at 100.00%. woody |
| LogP (partition coefficient) | 6.218 (est) |
Applications & Uses
Uses
α-Calacorene is an aromatic sesquiterpene hydrocarbon that can be isolated from Reunion vetiver[1].