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Chemical Molecules
Molecule Details
| Molecule ID | MOL81 | ||
| Compound Name | endo-2-Bornanol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | endo-2-Bornanol |
| Synonym Name | (2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol, Borneocamphor, Isoborneol, Sumatra camphor, DL-Isoborneol |
| CAS ID | 124-76-5 |
| IUPAC Name | (2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol |
| Molecular Formula | C10H18O |
| Chemical Safety | Irritant, flammable |
| External Database ID |
439568 |
| Inchi | InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1 |
| INCHI Key | DTGKSKDOIYIVQL-ZCUBBSJVSA-N |
| Canonical SMILES | CC1(C2CCC1(C(C2)O)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 |
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Chemical & Physical Properties
| Molecular Weight | 154.25Â g/mol |
| LogP (Octanol-Water) | 2.7 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 20.2 Ų |
| Heavy Atom Count | 11 |
| Melting Point | 216 °C |
| Boiling Point | |
| Water Solubility | 7.38X10-4 mg/LÂ |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | 0.03 [mmHg] |
| Molecule Density | 1.10 g/cm cu at 20 °C |
| Molecule Stability | Stable under recommended storage conditions. |
| Kovats retention Index | |
| Physical Description |
White solid |
Spectra Information
Biological Activities
| Activity Name | |
| 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. |