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Chemical Molecules
Molecule Details
| Molecule ID | MOL66 | ||
| Compound Name | Phytyl acetate | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Phytyl acetate |
| Synonym Name | 10236-16-5, 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, 1-acetate, (2E,7R,11R)-, (7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate, (E)-Phytyl acetate |
| CAS ID | 10236-16-5 |
| IUPAC Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate |
| Molecular Formula | C22H42O2 |
| Chemical Safety | |
| External Database ID |
637195 |
| Inchi | InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1 |
| INCHI Key | JIGCTXHIECXYRJ-ILWBRPEASA-N |
| Canonical SMILES | CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Diterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Camellia sinensis, Caulerpa racemosa, and other organisms for which data are available are natural sources of phytotyl acetate. |
Chemical & Physical Properties
| Molecular Weight | 338.6 g/mol |
| LogP (Octanol-Water) | 8.311 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 2 |
| Rotable Bond Count | 15 |
| Topological Surface Area | 26.3 Ų |
| Heavy Atom Count | 24 |
| Melting Point | |
| Boiling Point | |
| Water Solubility | 4.0e-05 g/L |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | 0.867-0.873 |
| Molecule Stability | |
| Kovats retention Index | |
| Physical Description |
Colourless liquid; Balsamic aroma |
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. |