| SpectraBase Compound ID | Hc1CCzKhuEd |
|---|---|
| InChI | InChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-14-17-20-23-29-25(27)22-19-16-13-12-15-18-21-24(26)28-4-2/h3-16,18-19,21-23H2,1-2H3 |
| InChIKey | FIBLRJQDQILWQJ-UHFFFAOYSA-N |
| Mol Weight | 408.6 g/mol |
| Molecular Formula | C25H44O4 |
| Exact Mass | 408.32396 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ee0nWhz3YOv |
|---|---|
| Name | Sebacic acid, ethyl tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.323959893 u |
| Formula | C25H44O4 |
| InChI | InChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-14-17-20-23-29-25(27)22-19-16-13-12-15-18-21-24(26)28-4-2/h3-16,18-19,21-23H2,1-2H3 |
| InChIKey | FIBLRJQDQILWQJ-UHFFFAOYSA-N |
| Molecular Weight | 408.623 g/mol |
| SMILES | C(CCCCC(OCC#CCCCCCCCCCC)=O)CCCC(OCC)=O |