Cumin Aldehyde Details
:
IUPAC Name
4-propan-2-ylbenzaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
122-03-2
:Description
:Fragrance Type
wood
Physical and Chemical properties
| PUBCHEM ID | 326 |
| Molecular Weight (g/mol) | 148.202 |
| Molecular Formula | C10H12O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 4-propan-2-ylbenzaldehyde |
| Canonical SMILES | CC(C)c1ccc(C=O)cc1 |
| PUBCHEM IUPAC INCHIKEY | WTWBUQJHJGUZCY-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.783 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.50777 g/kg_body_weight |
| Ocular Irritancy | None |
| 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 | 122-03-2 | NA | NA | NA | NA | NA |
| 2 | 122-03-2 | NA | NA | NA | NA | NA |
| 3 | 122-03-2 | NA | NA | NA | NA | NA |
| 4 | 122-03-2 | NA | NA | NA | NA | NA |
| 5 | 122-03-2 | NA | NA | NA | NA | NA |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 122-03-2 | Cumin Aldehyde |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | sweet yarrow | Achillea ageratum essential oil | ||
| 2 | Wild carrot | Daucus carota ssp. carota essential oil | ||
| 3 | Satureja hortensis | Satureja hortensis essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)