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Chemical Molecules
Molecule Details
| Molecule ID | MOL41 | ||
| Compound Name | Valeranone | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Valeranone |
| Synonym Name | Yatamanson |
| CAS ID | 55528-90-0 |
| IUPAC Name | (4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| Molecular Formula | C15H26O |
| Chemical Safety | |
| External Database ID |
171455 |
| Inchi | InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1 |
| INCHI Key | HDVXJTYHXDVWQO-NWANDNLSSA-N |
| Canonical SMILES | CC(C)C1CCC2(CCCC(=O)C2(C1)C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
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Chemical & Physical Properties
| Molecular Weight | 222.37 g/mol |
| LogP (Octanol-Water) | 3.998 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 17.1 Ų |
| Heavy Atom Count | 16 |
| Melting Point | Nil |
| Boiling Point | Nil |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecule Stability | Nil |
| Kovats retention Index | Standard polar: 2128, 2155, 2153, 2145, 2107, 2145, 2144 |
| Physical Description |
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Spectra Information
Biological Activities
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