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Chemical Molecules
Molecule Details
| Molecule ID | MOL70 | ||
| Compound Name | beta-Thujene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | beta-Thujene |
| Synonym Name | 2-Thujene |
| CAS ID | 28634-89-1 |
| IUPAC Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene |
| Molecular Formula | C10H16 |
| Chemical Safety | |
| External Database ID |
520384 |
| Inchi | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3 |
| INCHI Key | GJYKUZUTZNTBEC-UHFFFAOYSA-N |
| Canonical SMILES | CC1C=CC2(C1C2)C(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Monoterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Beta-thujene is a type of thujene characterized by a bicyclo[3.1.0]hex-2-ene framework, with isopropyl and methyl groups attached at positions 1 and 4 respectively. Functioning as a plant metabolite, it falls under the category of both thujene and polycyclic olefin compounds |
Chemical & Physical Properties
| Molecular Weight | 136.23 g/mol |
| LogP (Octanol-Water) | 3.305 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 10 |
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| Molecule Stability | |
| Kovats retention Index | Standard polar: 1117, 1133, 1107, 1010 |
| 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. |