Longipinene Details
:
IUPAC Name
(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene
:Chemical Class
Sesquiterpene
:CAS Registry Number
5989-08-2
:Description
:Fragrance Type
pine like odour
Physical and Chemical properties
| PUBCHEM ID | 12311396 |
| CAS Registry Number | 5989-08-2 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 204.35 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene |
| Canonical SMILES | CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(C)C)C |
| PUBCHEM IUPAC INCHIKEY | HICYDYJTCDBHMZ-COMQUAJESA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4.6 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 4.123 |
| 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 | 2.04163 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | False |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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