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Eugenol acetate
MOL72| Molecule ID | MOL72 |
| Compound Name | Eugenol acetate |
| Synonyms | Acetyleugenol, Aceteugenol |
| CAS ID | 93-28-7 |
| IUPAC Name | (2-methoxy-4-prop-2-enylphenyl) acetate |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 206.24 g/mol g/mol |
| LogP (Octanol-Water) | 2.28 |
| Hydrogen Donor Count | - |
| Hydrogen Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Topological Surface Area | 35.5 Ų 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) |
| Molecular Stability | - |
| Kovats Retention Index | Standard polar: 2263, 2263, 2273, 2252, 2277 |
| Physical Description | <p>Solid </p> |
Chemical Identifiers
| InChI | InChI=1S/C12H14O3/c1-4-5-10-6-7-11(1... |
| InChI Key | SCCDQYPEOIRVGX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC1=C(C=C(C=C1)CC=C)OC |
| Molecular Type | Natural |
| Sub-group 1 | - |
| Sub-group 2 | - |
| Sub-group 3 | - |
| Sub-group 4 | - |
| Sub-group 5 | - |
Spectral Information
| Spectra Type | MS Spectra |
| Spectra Name | HR-MS |
| Spectra Test | Spectrum |
| Spectra Reference | NA |
Biological Activities
| Activity Name | antimicrobial and antioxidant |
| Molecule Target | - |
| Comment | <p> </p> |
| References | <p>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 </p><p>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. </p><p>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. </p> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |