| SpectraBase Compound ID | 35HdCaqwjXa |
|---|---|
| InChI | InChI=1S/C25H44O4/c1-4-6-8-9-10-11-12-13-14-15-17-22-28-24(26)20-18-21-25(27)29-23(3)19-16-7-5-2/h23H,4-14,16,18-22H2,1-3H3 |
| InChIKey | FMEUMCOABOBYAB-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 | F76REWz4Xb2 |
|---|---|
| Name | Glutaric acid, tridec-2-yn-1-yl 2-heptyl 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/c1-4-6-8-9-10-11-12-13-14-15-17-22-28-24(26)20-18-21-25(27)29-23(3)19-16-7-5-2/h23H,4-14,16,18-22H2,1-3H3 |
| InChIKey | FMEUMCOABOBYAB-UHFFFAOYSA-N |
| Molecular Weight | 408.623 g/mol |
| SMILES | C(CCC(OCC#CCCCCCCCCCC)=O)C(OC(CCCCC)C)=O |