| SpectraBase Compound ID | 3LXwUCAUMhQ |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-4-6-7-14-17-24-20(22)15-12-10-8-9-11-13-16-21(23)25-18-19(3)5-2/h19H,4-18H2,1-3H3 |
| InChIKey | HTJDFICRWWHCES-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E0qhTxRPxXt |
|---|---|
| Name | Sebacic acid, hexyl 2-methylbutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-4-6-7-14-17-24-20(22)15-12-10-8-9-11-13-16-21(23)25-18-19(3)5-2/h19H,4-18H2,1-3H3 |
| InChIKey | HTJDFICRWWHCES-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(CCCCCC(OCC(C)CC)=O)CCC(OCCCCCC)=O |