2,3-Dihydrocitral Details
:
IUPAC Name
Citronellal
:Chemical Class
Sesquiterpene
:CAS Registry Number
03-05-49
:Description
:Fragrance Type
lemon-citronella-rose aroma??????
Physical and Chemical properties
| PUBCHEM ID | 7794 |
| Molecular Weight (g/mol) | 154.254 |
| Molecular Formula | C10H18O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | Citronellal |
| Canonical SMILES | C/C(C)=CCCC(C)CC=O |
| PUBCHEM IUPAC INCHIKEY | NEHNMFOYXAPHSD-JTQLQIEISA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.494 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.019 |
| 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 | Toxic |
| Rat Oral LD50 | 4.23807 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
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 | 03-05-49 | |||||
| 2 | 03-05-49 | NA | NA | NA | NA | NA |
| 3 | 03-05-49 | |||||
| 4 | 03-05-49 | NA | NA | NA | NA | NA |
| 5 | 03-05-49 | |||||
| 6 | 03-05-49 | NA | NA | NA | NA | NA |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 03-05-49 | 2,3-Dihydrocitral |
Compound Image
2D Structure
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