| SpectraBase Compound ID | 2zbu8BBGTR3 |
|---|---|
| InChI | InChI=1S/C21H32O5/c1-5-8-9-10-11-15-25-19(22)21(6-2,7-3)20(23)26-18-14-12-13-17(16-18)24-4/h12-14,16H,5-11,15H2,1-4H3 |
| InChIKey | KPZVOJBSILZJMW-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 | 80DNMHXUBfw |
|---|---|
| Name | Diethylmalonic acid, heptyl 3-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/c1-5-8-9-10-11-15-25-19(22)21(6-2,7-3)20(23)26-18-14-12-13-17(16-18)24-4/h12-14,16H,5-11,15H2,1-4H3 |
| InChIKey | KPZVOJBSILZJMW-UHFFFAOYSA-N |
| Molecular Weight | 364.482 g/mol |
| SMILES | C(C(C(OCCCCCCC)=O)(CC)CC)(OC1=CC(OC)=CC=C1)=O |