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Chemical Molecules
Molecule Details
| Molecule ID | MOL88 | ||
| Compound Name | beta-Selinene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | beta-Selinene |
| Synonym Name | (+)-beta-Selinene, beta-Eudesmene, 17066-67-0 |
| CAS ID | 17066-67-0 |
| IUPAC Name | (3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| Molecular Formula | C15H24 |
| Chemical Safety | |
| External Database ID |
442393 |
| Inchi | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 |
| INCHI Key | YOVSPTNQHMDJAG-QLFBSQMISA-N |
| Canonical SMILES | CC(=C)C1CCC2(CCCC(=C)C2C1)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 |
An optically active version of beta-selinene with the configuration (+)-(4aR,7R,8aS) is known as (+)-beta-selinene. It is a (-)-beta-selinene enantiomer. |
Chemical & Physical Properties
| Molecular Weight | 204.35Â g/mol |
| LogP (Octanol-Water) | 5.4 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | |
| Boiling Point | |
| Water Solubility | |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | "Standard polar: 1729, 1708, 1743, 1715, 1713, 1706, 1714, 1715, 1719, 1719, 1686, 1698, 1702, 1713, 1698, 1708, 1716, 1712, 1705, 1705, 1716, 1751, 1708, 1719, 1709, 1698, 1686, 1743, 1695, 1727, 1694, 1695, 1695, 1695, 1713, 1720, 1720, 1720, 1720, 1720, 1720, 1712, 1713, 1724, 1720, 1720, 1720, 1700, 1713, 1720, 1720, 1750, 1725, 1711, 1725, 1727, 1743, 1700, 1715, 1743, 1695, 1749, 1749, 1765.5, 1766, 1718, 1724, 1742, 1715, 1729, 1753, 1685, 1715, 1742, 1732, 1714, 1715, 1695, 1727, 1744, 1717, 1708, 1704, 1670, 1717, 1704, 1711, 1734, 1735, 1742, 1730, 1706, 1714, 1715, 1715, 1725, 1725, 1710, 1700, 1706, 1693, 1704, 1742, 1742, 1715, 1714, 1714, 1742, 1678, 1709, 1710, 1715, 1746, 1742, 1733, 1742, 1685, 1742, 1753, 1742, 1739, 1742, 1670, 1739, 1691, 1732, 1742, 1724, 1742, 1696, 1731.1, 1715, 1679, 1727, 1702, 1731, 1735, 1729, 1731, 1710, 1690, 1731, 1731, 1731, 1731, 1731, 1731, 1743, 1720, 1725, 1733, 1743, 1711, 1666, 1703, 1693, 1712, 1715, 1715, 1717, 1714, 1717, 1701, 1688, 1689, 1727, 1727 " |
| Physical Description |
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Spectra Information
Biological Activities
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| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. |