2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00101 |
| Mol. Weight | 128.215 g/mol |
| LogP | 2.59 |
| Water solubility | 0.899 mg/mL at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 1 |
| Rotatable Bonds | 5 |
| XLogP3 | 2.4 |
| Identifiers | |
|---|---|
| Formula | C8H16O |
| PubChem CID | 8093 |
| FEMA | 2802 |
| Flavor Profile | Fat, Fragrant, Mold; Fatty, Green Cheese Aroma, Floral, Bitter, Fruity (Unripe Apple), Pleasant; Camphor Taste, Cheese, Bitter |
| Smiles | CCCCCCC(C)=O |
| InChl Key | ZPVFWPFBNIEHGJ-UHFFFAOYSA-N |
| InChl | InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 |
| CAS Registry Number | 111-13-7 |
| IUPAC Systematic Name | octan-2-one |
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 |
|---|---|---|---|---|---|
| Chinese Thorowax Equivalent plant: Bupleurum scorz | Chai Hu(柴胡) | Bupleuri Radix | Minor cold, Pungent, Bitter | Liver, Gallbladder, Lung | View Graph |
| Divaricate Saposhnikovia | Fang Feng (防风) | Saposhnikoviae Radix | Warm, Pungent, Sweet | Lung, Bladder, Heart | View Graph |
2-octanone is a kind of natural ketone found in many sources such as coco, baked peanuts, potato, cheese, beer, banana and oranges. It can be used as a flavor and fragrance ingredient. It is used in the field of fiber, medicine, pesticides and spices for the synthesis of fiber oil, defoamer and the preparation of surfactants, coal flotation agent.
Colorless liquid; pleasant odor; cam-phor taste. Insoluble in water; solublein alcohol, hydrocarbons, ether, esters, etc. Com-bustible.Perfumes, high-boiling solvent, especially for epoxy resin coatings, leather finishes, flavor-ing, odorant, antiblushing agent for nitrocelluloselacquers.
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.
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