Pentadecanal Details
: IUPAC Name
pentadecanal
:Chemical Class
Aldehyde
:CAS Registry Number
09-11-65
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 17697 |
| Molecular Weight (mg/mol) | 226.398 |
| Molecular Formula | C15H30O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 13 |
| IUPAC Name | pentadecanal |
| Canonical SMILES | CCCCCCCCCCCCCCC=O |
| PUBCHEM IUPAC INCHIKEY | XGQJZNCFDLXSIJ-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -3.12 |
Absorption and Metabolism information
| XLOGP3 AA | 6.5 |
| CACTVS TPSA | 17.1 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.958 |
| 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 | 8.35274 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 | 09-11-65 | Pentadecanal |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Hibiscus surattensis | Hibiscus surattensis essential oil |
Compound Image
2D Structure
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