| SpectraBase Compound ID | 23mXa6KNTyg |
|---|---|
| InChI | InChI=1S/C21H30O5/c1-3-16-25-20(23)14-8-6-4-5-7-9-15-21(24)26-19-13-11-10-12-18(19)17(2)22/h10-13H,3-9,14-16H2,1-2H3 |
| InChIKey | NMJVGLMQOWZNRK-UHFFFAOYSA-N |
| Mol Weight | 362.47 g/mol |
| Molecular Formula | C21H30O5 |
| Exact Mass | 362.209324 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JT9VmDASerr |
|---|---|
| Name | Sebacic acid, 2-acetylphenyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.209324061 u |
| Formula | C21H30O5 |
| InChI | InChI=1S/C21H30O5/c1-3-16-25-20(23)14-8-6-4-5-7-9-15-21(24)26-19-13-11-10-12-18(19)17(2)22/h10-13H,3-9,14-16H2,1-2H3 |
| InChIKey | NMJVGLMQOWZNRK-UHFFFAOYSA-N |
| Molecular Weight | 362.466 g/mol |
| SMILES | C(CCCCC(OC1=C(C(C)=O)C=CC=C1)=O)CCCC(OCCC)=O |