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Chemical Molecules
Molecule Details
| Molecule ID | MOL91 | ||
| Compound Name | (E)-4,8-Dimethyl-1,3,7-nonatriene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | (E)-4,8-Dimethyl-1,3,7-nonatriene |
| Synonym Name | 19945-61-0, (E)-4,8-Dimethyl-1,3,7-nonatriene, (3E)-4,8-dimethylnona-1,3,7-triene ,(3E)-4,8-dimethyl-1,3,7-nonatriene, 4,8-Dimethylnona-1,3,7-triene |
| CAS ID | 19945-61-0 |
| IUPAC Name | (3E)-4,8-dimethylnona-1,3,7-triene |
| Molecular Formula | C11H18 |
| Chemical Safety | Irritant, flammable |
| External Database ID |
6427110 |
| Inchi | InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ |
| INCHI Key | LUKZREJJLWEWQM-YRNVUSSQSA-N |
| Canonical SMILES | CC(=CCCC(=CC=C)C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
An alkatriene known as (E)-4,8-dimethyl-1,3,7-nonatriene is made up of 4,8-dimethylnonane with three double bonds in its 1-, 3-, and 7-positions. |
Chemical & Physical Properties
| Molecular Weight | 150.26Â g/mol |
| LogP (Octanol-Water) | 4.6 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 4 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 11 |
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| Kovats retention Index | "Standard polar:1309, 1309, 1314, 1311, 1314, 1306, 1303, 1310.3, 1302, 1303 " |
| 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. |