Ethyl Hexadecanoate Details
: IUPAC Name
ethyl hexadecanoate
:Chemical Class
:CAS Registry Number
628-97-7
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 12366 |
| Molecular Weight (mg/mol) | 284.477 |
| Molecular Formula | C18H36O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 16 |
| IUPAC Name | ethyl hexadecanoate |
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)OCC |
| PUBCHEM IUPAC INCHIKEY | XIRNKXNNONJFQO-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -4.705 |
Absorption and Metabolism information
| XLOGP3 AA | 7.8 |
| CACTVS TPSA | 26.3 |
| BBB Level | 0 |
| Absorption Level | 2 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 6.967 |
| 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 | 24.646 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 | 628-97-7 | TP53 | Homo sapiens | qHTS assay for small molecule agonists of the p53 signaling pathway | Active | |
| 2 | 628-97-7 | ATAD5 | Homo sapiens | qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5 | Inactive |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 628-97-7 | Ethyl Hexadecanoate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Henna | Lawsonia inermis essential oil |
Compound Image
2D Structure
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