2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00177 |
| Mol. Weight | 130.143 g/mol |
| LogP | 0.3 |
| Water solubility | 0.447 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 3 |
| Rotatable Bonds | 3 |
| XLogP3-AA | 0.3 |
| Identifiers | |
|---|---|
| Formula | C6H10O3 |
| PubChem CID | 521246 |
| FEMA | 3526 |
| Flavor Profile | Fruit |
| Smiles | CC(=O)OC(C)C(C)=O |
| InChl Key | ZKPTYCJWRHHBOW-UHFFFAOYSA-N |
| InChl | InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3 |
| CAS Registry Number | 4906-24-5 |
| IUPAC Systematic Name | 3-oxobutan-2-yl acetate |
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 |
3-Oxobutan-2-yl acetate is a colorless or yellowish liquid.It has milk and cream aromas.It is often used as a spice in food.Mainly used for the configuration of milk and dairy flavor.
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. Zhulin V M, Gonikberg M G, Zagorbinina V N. Investigation of the influence of pressure on the radical polymerization of styrene in solution Communication 1. Polymerization in benzene, butyraldehyde, and their mixtures[J]. Bulletin of the Academy of Sciences of the USSR, Division of chemical science, 1966, 15(5): 791-795.
2. https://www.chemicalbook.com/ProductChemicalPropertiesCB4407447.htm