Ethyl decanoate Details
: IUPAC Name
ethyl decanoate
:Chemical Class
:CAS Registry Number
110-38-3
:Description
:Fragrance Type
grape
Physical and Chemical properties
| PUBCHEM ID | 8048 |
| Molecular Weight (mg/mol) | 200.318 |
| Molecular Formula | C12H24O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| IUPAC Name | ethyl decanoate |
| Canonical SMILES | CCCCCCCCCC(=O)OCC |
| PUBCHEM IUPAC INCHIKEY | RGXWDWUGBIJHDO-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.964 |
Absorption and Metabolism information
| XLOGP3 AA | 4.6 |
| CACTVS TPSA | 26.3 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.23 |
| 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 | 11.9514 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 | 110-38-3 | TP53 | Homo sapiens | qHTS assay for small molecule agonists of the p53 signaling pathway: Summary | Inactive | |
| 2 | 110-38-3 | NR3C1 | Homo sapiens | qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway | Inactive | |
| 3 | 110-38-3 | AR | Homo sapiens | qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway | Inactive | |
| 4 | 110-38-3 | Thrb | Homo sapiens | qHTS assay to identify small molecule antagonists of the thyroid receptor (TR) signaling pathway | ||
| 5 | 110-38-3 | ESR1 | Homo sapiens | qHTS assay to identify small molecule antagonists of the estrogen receptor alpha (ER-alpha) signaling pathway |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 110-38-3 | Ethyl decanoate |
Compound Image
2D Structure
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