| SpectraBase Compound ID | AMJwHKy5BOT |
|---|---|
| InChI | InChI=1S/C21H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-20(22)17-24-18-21(23)26-16-19(2)3/h19H,4-18H2,1-3H3 |
| InChIKey | BBZQXFHJLAAUPZ-UHFFFAOYSA-N |
| Mol Weight | 372.5 g/mol |
| Molecular Formula | C21H40O5 |
| Exact Mass | 372.287574 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8CEL1VeHJ1C |
|---|---|
| Name | Diglycolic acid, isobutyl tridecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 372.287574383 u |
| Formula | C21H40O5 |
| InChI | InChI=1S/C21H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-20(22)17-24-18-21(23)26-16-19(2)3/h19H,4-18H2,1-3H3 |
| InChIKey | BBZQXFHJLAAUPZ-UHFFFAOYSA-N |
| Molecular Weight | 372.546 g/mol |
| SMILES | C(COCC(=O)OCCCCCCCCCCCCC)(=O)OCC(C)C |