Hexadecanal Details
:
IUPAC Name
hexadecanal
:Chemical Class
Aldehyde
:CAS Registry Number
629-80-1
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 984 |
| Molecular Weight (g/mol) | 240.425 |
| Molecular Formula | C16H32O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 14 |
| IUPAC Name | hexadecanal |
| Canonical SMILES | CCCCCCCCCCCCCCCC=O |
| PUBCHEM IUPAC INCHIKEY | NIOYUNMRJMEDGI-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -3.606 |
Absorption and Metabolism information
| XLOGP3 AA | 7.1 |
| CACTVS TPSA | 17.1 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 6.414 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 9.43851 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | ALDH8A1,ALDH1A2,PYGM,FAR2,FAR1,AWAT2,AGPS,AWAT1,GPR183,ALDH2,SLC6A2,IL6,STAT3,PTK2,PIK3CG,NFKBIA,OPRL1,MAPK3,CSN2 |
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 |
|---|
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 629-80-1 | Hexadecanal |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Periwinkle, Sadabahar, Sadafuli | Dhawal | Catharanthus roseus dhawal essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)