Citronellal Details
: IUPAC Name
3,7-dimethyloct-6-enal
:Chemical Class
Monoterpene
:CAS Registry Number
106-23-0
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 7794 |
| Molecular Weight (mg/mol) | 154.249 |
| Molecular Formula | C10H18O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 3,7-dimethyloct-6-enal |
| Canonical SMILES | C/C(C)=CCCC(C)CC=O |
| PUBCHEM IUPAC INCHIKEY | NEHNMFOYXAPHSD-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.494 |
Absorption and Metabolism information
| XLOGP3 AA | 3 |
| CACTVS TPSA | 17.1 |
| 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 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 |
