Chemical Molecules
Molecule Details
| Molecule ID | MOL101 | ||
| Compound Name | p-Cymen-8-ol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | p-Cymen-8-ol |
| Synonym Name | 2-(4-methylphenyl)propan-2-ol, 1197-01-9, p-Cymen-8-ol , 8-Hydroxy-p-cymene, Dimethyl-p-tolyl carbinol |
| CAS ID | 1197-01-9 |
| IUPAC Name | 2-(4-methylphenyl)propan-2-ol |
| Molecular Formula | C10H14O |
| Chemical Safety | |
| External Database ID |
14529 |
| Inchi | InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3 |
| INCHI Key | XLPDVYGDNRIQFV-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C(C)(C)O |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Monoterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
A natural substance, 2-(4-Methylphenyl)propan-2-ol is present in Eucalyptus pulverulenta, Camellia sinensis, and other organisms about which information is accessible. |
Chemical & Physical Properties
| Molecular Weight | 150.22Â g/mol |
| LogP (Octanol-Water) | 2 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 20.2 Ų |
| Heavy Atom Count | 11 |
| Melting Point | 9 °C |
| Boiling Point | 147 °F at 0.6 mmHg |
| Water Solubility | 1 to 10 mg/mL at 68.9 °F |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | 0.96 to 0.98 at 77 °F |
| Molecule Stability | |
| Kovats retention Index | |
| Physical Description |
P-cymen-8-ol is a clear colorless to pale yellow liquid with an herbaceous celery-like odor |
Spectra Information
Biological Activities
| Activity Name | antibacterial |
| Molecule Target | |
| Comment |
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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. 3. Santana, A. I., Vila, R., Espinosa, A., Olmedo, D., Gupta, M. P., & Cañigueral, S. (2009). Composition and biological activity of essential oils from Protium confusum. Natural product communications, 4(10), 1401–1406. |