| SpectraBase Compound ID | KIXzNKiVccZ |
|---|---|
| InChI | InChI=1S/C26H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-29-25(27)20-18-21-26(28)30-23-24(6-3)19-8-5-2/h24H,4-15,18-23H2,1-3H3 |
| InChIKey | LLHULHYGQHHSLK-UHFFFAOYSA-N |
| Mol Weight | 422.7 g/mol |
| Molecular Formula | C26H46O4 |
| Exact Mass | 422.33961 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 48AUxmmImAR |
|---|---|
| Name | Glutaric acid, tridec-2-yn-1-yl 2-ethylhexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 422.339609957 u |
| Formula | C26H46O4 |
| InChI | InChI=1S/C26H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-29-25(27)20-18-21-26(28)30-23-24(6-3)19-8-5-2/h24H,4-15,18-23H2,1-3H3 |
| InChIKey | LLHULHYGQHHSLK-UHFFFAOYSA-N |
| Molecular Weight | 422.650 g/mol |
| SMILES | C(CCC(OCC#CCCCCCCCCCC)=O)C(OCC(CC)CCCC)=O |