2-Carene Details
:
IUPAC Name
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
:Chemical Class
Monoterpene
:CAS Registry Number
554-61-0
:Description
:Fragrance Type
sweet and pungent odor
Physical and Chemical properties
| PUBCHEM ID | 79044 |
| CAS Registry Number | |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 136.23 |
| Molecular Formula | C10H16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene |
| Canonical SMILES | CC1=CC2C(C2(C)C)CC1 |
| PUBCHEM IUPAC INCHIKEY | IBVJWOMJGCHRRW-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.8 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 2.872 |
| EXT CYP2D6#Prediction | False |
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 | 0.9383 |
| Ocular Irritancy | None |
| 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) |
|---|
Compound Image
2D Structure
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