| SpectraBase Compound ID | AJEzseWci3 |
|---|---|
| InChI | InChI=1S/C21H32O5/c1-3-16-25-20(22)10-8-6-4-5-7-9-11-21(23)26-17-18-12-14-19(24-2)15-13-18/h12-15H,3-11,16-17H2,1-2H3 |
| InChIKey | MXMNYGXWABSSEE-UHFFFAOYSA-N |
| Mol Weight | 364.5 g/mol |
| Molecular Formula | C21H32O5 |
| Exact Mass | 364.224974 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 20sgLBF25c |
|---|---|
| Name | Sebacic acid, 4-methoxybenzyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.224974125 u |
| Formula | C21H32O5 |
| InChI | InChI=1S/C21H32O5/c1-3-16-25-20(22)10-8-6-4-5-7-9-11-21(23)26-17-18-12-14-19(24-2)15-13-18/h12-15H,3-11,16-17H2,1-2H3 |
| InChIKey | MXMNYGXWABSSEE-UHFFFAOYSA-N |
| Molecular Weight | 364.482 g/mol |
| SMILES | C(CCCCCCC(OCC1=CC=C(OC)C=C1)=O)CC(OCCC)=O |