Ethyl hexanoate Details
: IUPAC Name
ethyl hexanoate
:Chemical Class
:CAS Registry Number
123-66-0
:Description
:Fragrance Type
apple
Physical and Chemical properties
| PUBCHEM ID | 31265 |
| Molecular Weight (mg/mol) | 144.211 |
| Molecular Formula | C8H16O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| IUPAC Name | ethyl hexanoate |
| Canonical SMILES | CCCCCC(=O)OCC |
| PUBCHEM IUPAC INCHIKEY | SHZIWNPUGXLXDT-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.026 |
Absorption and Metabolism information
| XLOGP3 AA | 2.4 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.405 |
| 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 | 7.70647 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 | 123-66-0 | TP53 | Homo sapiens | qHTS assay for small molecule agonists of the p53 signaling pathway | Active | |
| 2 | 123-66-0 | ATAD5 | Homo sapiens | qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5 | Active | |
| 3 | 123-66-0 | Homo sapiens | DSSTox (EPAFHM) EPA Fathead Minnow Acute Toxicity | Active |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 123-66-0 | Ethyl hexanoate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Chamomile, German chamomile, Gule-babuna | CIM-Sammohak | Chamomila recutita essential oil | |
| 2 | Chamomile, German chamomile, Gule-babuna | CIM-Sammohak | Chamomila recutita essential oil |
Compound Image
2D Structure
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