Beta-Cyclocitral Details
:
IUPAC Name
2,6,6-trimethylcyclohexene-1-carbaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
432-25-7
:Description
:Fragrance Type
camphoraceous
Physical and Chemical properties
| PUBCHEM ID | 9895 |
| Molecular Weight (g/mol) | 152.233 |
| Molecular Formula | C10H16O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 2,6,6-trimethylcyclohexene-1-carbaldehyde |
| Canonical SMILES | C/C1=C(C=O)/C(C)(C)CCC1 |
| PUBCHEM IUPAC INCHIKEY | MOQGCGNUWBPGTQ-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.4 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.808 |
| 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 | Non-Toxic |
| Rat Oral LD50 | 2.03874 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | ALDH1A2,RDH16,ALDH9A1,PPARG,PPARA,GSTA2,PTGS2,CSN1S1 |
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 | 432-25-7 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 432-25-7 | Beta-Cyclocitral |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Clarysage | CIM-Chandni | Salvia sclarea CIM-Chandni essential oil | |
| 2 | Snowbell | styrax officinalis essential oil | ||
| 3 | Bushkiller | Cayratia japonica essential oil | ||
| 4 | Bushkiller | Cayratia japonica essential oil |
Compound Image
2D Structure
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