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Chemical Molecules
Molecule Details
| Molecule ID | MOL11 | ||
| Compound Name | 5-octen-2-one | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | 5-octen-2-one |
| Synonym Name | (Z)-oct-5-en-2-one, (Z)-5-octen-2-one, (5Z)-5-Octen-2-one |
| CAS ID | 22610-86-2 |
| IUPAC Name | (Z)-oct-5-en-2-one |
| Molecular Formula | C8H14O |
| Chemical Safety | Nil |
| External Database ID |
5352779 |
| Inchi | InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- |
| INCHI Key | NBFKNCBRFJKDDR-PLNGDYQASA-N |
| Canonical SMILES | CCC=CCCC(=O)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | - |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
5-Octen-2-one belongs to the class of organic compounds known as ketones. 5-Octen-2-one has been detected, but not quantified in, several different foods, such as green tea, red tea, citrus, black tea, and herbal tea. This could make 5-octen-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Octen-2-one |
Chemical & Physical Properties
| Molecular Weight | 126.20 g/mol |
| LogP (Octanol-Water) | 1.993 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 4 |
| Topological Surface Area | 17.07 Ų |
| Heavy Atom Count | 9 |
| Melting Point | Nil |
| Boiling Point | 115.00 °C. @ 760.00 mm Hg |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecule Stability | Nil |
| Kovats retention Index | Nil |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | Nil |
| Molecule Target | Nil |
| Comment |
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| References |
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