| SpectraBase Compound ID | A3CeEMq3YDC |
|---|---|
| InChI | InChI=1S/C21H32O5/c1-3-4-5-6-12-17-25-20(22)15-8-7-9-16-21(23)26-19-14-11-10-13-18(19)24-2/h10-11,13-14H,3-9,12,15-17H2,1-2H3 |
| InChIKey | SLUMYYVWTAHFOJ-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 | EprJxkoV0jA |
|---|---|
| Name | Pimelic acid, heptyl 2-methoxyphenyl 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/c1-3-4-5-6-12-17-25-20(22)15-8-7-9-16-21(23)26-19-14-11-10-13-18(19)24-2/h10-11,13-14H,3-9,12,15-17H2,1-2H3 |
| InChIKey | SLUMYYVWTAHFOJ-UHFFFAOYSA-N |
| Molecular Weight | 364.482 g/mol |
| SMILES | C(OC1=CC=CC=C1OC)(=O)CCCCCC(OCCCCCCC)=O |