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alpha-Thujene
MOL98| Molecule ID | MOL98 |
| Compound Name | alpha-Thujene |
| Synonyms | 3917-48-4, RN746W3HMX, UNII-RN746W3HMX, (1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene |
| CAS ID | 3917-48-4 |
| IUPAC Name | (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23Â g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 136.23Â g/mol g/mol |
| LogP (Octanol-Water) | 2.8 |
| Hydrogen Donor Count | - |
| Hydrogen Acceptor Count | - |
| Rotatable Bond Count | 1 |
| Topological Surface Area | - |
| Heavy Atom Count | 10 |
| Melting Point | - |
| Boiling Point | - |
| Water Solubility | - |
| Henry's Law Constant | - |
| pKa Dissociation Constant | - |
| Vapour Pressure | - |
| Molecule Density | - |
| Molecular Stability | - |
| Kovats Retention Index | - |
| Physical Description | <p> </p> |
Chemical Identifiers
| InChI | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(... |
| InChI Key | KQAZVFVOEIRWHN-NXEZZACHSA-N |
| Canonical SMILES | CC1=CCC2(C1C2)C(C)C |
| Molecular Type | Natural |
| Sub-group 1 | Terpenoids (Isoprenoids) |
| Sub-group 2 | - |
| Sub-group 3 | - |
| Sub-group 4 | - |
| Sub-group 5 | - |
Spectral Information
| Spectra Type | MS Spectra |
| Spectra Name | HR-MS |
| Spectra Test | Spectrum |
| Spectra Reference | NA |
Biological Activities
| Activity Name | antimicrobial activity |
| Molecule Target | - |
| Comment | <p> </p> |
| References | <p>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. </p><p>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. </p><p>3. Kalalinia, F., Behravan, J., Ramezani, M., Hassanzadeh, M. K., & Asadipour, A. (2008). Chemical Composition, Moderate <i>In Vitro</i> Antibacterial and Antifungal Activity of the Essential Oil of <i>Pistacia vera</i> L. and it’s Major Constituents. <i>Journal of Essential Oil Bearing Plants</i>, <i>11</i>(4), 376–383. https://doi.org/10.1080/0972060X.2008.10643643</p> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |