| SpectraBase Compound ID | KgNW5PJnpHG |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-5-8-9-10-11-12-16-25-20(23)22(6-2,7-3)21(24)26-19-15-13-14-18(4)17-19/h13-15,17H,5-12,16H2,1-4H3 |
| InChIKey | NZGNZXPWMMHZNI-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 | 9UnCn3YES2i |
|---|---|
| Name | Diethylmalonic acid, 3-methylphenyl octyl 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/c1-5-8-9-10-11-12-16-25-20(23)22(6-2,7-3)21(24)26-19-15-13-14-18(4)17-19/h13-15,17H,5-12,16H2,1-4H3 |
| InChIKey | NZGNZXPWMMHZNI-UHFFFAOYSA-N |
| Molecular Weight | 362.510 g/mol |
| SMILES | CCC(C(OCCCCCCCC)=O)(C(OC1=CC(=CC=C1)C)=O)CC |