| SpectraBase Compound ID | 4py6JRBLakZ |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-5-8-9-10-11-15-25-20(23)22(6-2,7-3)21(24)26-17-19-14-12-13-18(4)16-19/h12-14,16H,5-11,15,17H2,1-4H3 |
| InChIKey | XSSQZKKXHYVWHL-UHFFFAOYSA-N |
| Mol Weight | 362.5 g/mol |
| Molecular Formula | C22H34O4 |
| Exact Mass | 362.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HP6eLPLo1tX |
|---|---|
| Name | Diethylmalonic acid, heptyl 3-methylbenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.245709571 u |
| Formula | C22H34O4 |
| InChI | InChI=1S/C22H34O4/c1-5-8-9-10-11-15-25-20(23)22(6-2,7-3)21(24)26-17-19-14-12-13-18(4)16-19/h12-14,16H,5-11,15,17H2,1-4H3 |
| InChIKey | XSSQZKKXHYVWHL-UHFFFAOYSA-N |
| Molecular Weight | 362.510 g/mol |
| SMILES | CCC(C(OCCCCCCC)=O)(C(OCC1=CC(=CC=C1)C)=O)CC |