| SpectraBase Compound ID | 7MUf8DBGuyR |
|---|---|
| InChI | InChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(2)3/h19H,4-12,15-18H2,1-3H3 |
| InChIKey | XVWAKIODYQBQPY-UHFFFAOYSA-N |
| Mol Weight | 352.5 g/mol |
| Molecular Formula | C21H36O4 |
| Exact Mass | 352.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LBIhTqBp3Zb |
|---|---|
| Name | Glutaric acid, tridec-2-yn-1-yl isopropyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.261359635 u |
| Formula | C21H36O4 |
| InChI | InChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(2)3/h19H,4-12,15-18H2,1-3H3 |
| InChIKey | XVWAKIODYQBQPY-UHFFFAOYSA-N |
| Molecular Weight | 352.515 g/mol |
| SMILES | C(CCC(OCC#CCCCCCCCCCC)=O)C(OC(C)C)=O |