2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00195 |
| Mol. Weight | 170.252 g/mol |
| LogP | 2.84 |
| Water solubility | 0.00102 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 7 |
| XLogP3-AA | 3.0 |
| Identifiers | |
|---|---|
| Formula | C10H18O2 |
| PubChem CID | 5364397 |
| FEMA | 4361 |
| Flavor Profile | Fruit |
| Smiles | CCCCC=CCC(=O)OCC |
| InChl Key | BCMYNNIPTQUKAC-BQYQJAHWSA-N |
| InChl | InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+ |
| CAS Registry Number | None |
| IUPAC Systematic Name | ethyl (E)-oct-3-enoate |
Organ Location Map/System Distribution of Pungent Flavor Compounds’ Targets
Note: Known Targets (Gene) from 6952 literatures, DrugBank (http://www.drugbank.ca/), STITCH (http://stitch.embl.de/), ChEMBL (https://www.ebi.ac.uk/chembl/), Therapeutic Target Database (http://bidd.nus.edu.sg/group/ttd/), and Comparative Toxicogenomics Database (CTD, http://ctdbase.org/)
| English Name | Pinyin Name (Chinese Name) | Latin Name | Properties in TCM | merdians | View Graph |
|---|---|---|---|---|---|
| NONE | NONE | NONE | NONE | NONE | View Graph |
Ethyl 3-octenoate is used as a food additive.
Note: Click anywhere in the blank, you can drag the whole dynamic diagram. Click on a node, you can drag his location to see it more clearly. The blue circle represents pharmacology, toxicology, or daily use. Orange hexagon represents the pungent compounds.
1.Payne D T, Zhao Y, Fossey J S. Ethylenation of aldehydes to 3-propanal, propanol and propanoic acid derivatives[J]. Scientific reports, 2017, 7(1): 1720.
2.https://pubchem.ncbi.nlm.nih.gov/compound/5364397