Chemical Molecules
Molecule Details
| Molecule ID | MOL72 | ||
| Compound Name | Eugenol acetate | ||
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Structure Image
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Primary Details
| Compound Name | Eugenol acetate |
| Synonym Name | Acetyleugenol, Aceteugenol |
| CAS ID | 93-28-7 |
| IUPAC Name | (2-methoxy-4-prop-2-enylphenyl) acetate |
| Molecular Formula | C12H14O3 |
| Chemical Safety | Irritant |
| External Database ID |
7136 |
| Inchi | InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 |
| INCHI Key | SCCDQYPEOIRVGX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC1=C(C=C(C=C1)CC=C)OC |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | - |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Eugenol acetate (also known as Eugenyl acetate), a key phytochemical found in essential oils, demonstrates antibacterial, antioxidant, and anti-virulence properties. In this study, the efficacy of eugenol acetate from clove essential oil was investigated against clinical isolates of Candida albicans, Candida parapsilosis, Candida tropicalis, and Candida glabrata |
Chemical & Physical Properties
| Molecular Weight | 206.24 g/mol |
| LogP (Octanol-Water) | 2.28 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 3 |
| Rotable Bond Count | 5 |
| Topological Surface Area | 35.5 Ų |
| Heavy Atom Count | 15 |
| Melting Point | 30 - 31 °C |
| Boiling Point | |
| Water Solubility | Insoluble in water; Soluble in ether, fixed oils |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | 1.077-1.082 (supercooled liquid) |
| Molecule Stability | |
| Kovats retention Index | Standard polar: 2263, 2263, 2273, 2252, 2277 |
| Physical Description |
Solid |
Spectra Information
Biological Activities
| Activity Name | antimicrobial and antioxidant |
| Molecule Target | |
| Comment |
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| References |
1. Vanin, Adriana B et al. “Antimicrobial and antioxidant activities of clove essential oil and eugenyl acetate produced by enzymatic esterification.†Applied biochemistry and biotechnology vol. 174,4 (2014): 1286-1298. doi:10.1007/s12010-014-1113-x 2. 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. 3. 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. |