2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00127 |
| Mol. Weight | 158.241 g/mol |
| LogP | 2.6 |
| Water solubility | 0.00692 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 5 |
| XLogP3-AA | 2.7 |
| Identifiers | |
|---|---|
| Formula | C9H18O2 |
| PubChem CID | 11514 |
| FEMA | 3369 |
| Flavor Profile | Fruit |
| Smiles | CC(C)COC(=O)CC(C)C |
| InChl Key | KEBDNKNVCHQIJU-UHFFFAOYSA-N |
| InChl | InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 |
| CAS Registry Number | 589-59-3 |
| IUPAC Systematic Name | 2-methylpropyl 3-methylbutanoate |
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 |
|---|---|---|---|---|---|
| Long Pepper | Bi Ba (荜茇) | Piperis Longi Fructus | Hot,Pungent | Large Intestine, Stomach | View Graph |
In flavors it is widely used for imitating apple, banana, raspberry, wine, strawberry, peach, tutti-frutti etc.
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. http://www.thegoodscentscompany.com/data/rw1000631.html