| SpectraBase Compound ID | BvWsmAeI6XK |
|---|---|
| InChI | InChI=1S/C21H36O4/c1-5-7-9-10-11-16-24-20(22)14-12-15-21(23)25-19(13-8-6-2)17-18(3)4/h18-19H,5-7,9-12,14-17H2,1-4H3 |
| InChIKey | APVBEXAVCUMEJR-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 | EoK5bjZhB9h |
|---|---|
| Name | Glutaric acid, heptyl 2-methyloct-5-yn-4-yl 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/c1-5-7-9-10-11-16-24-20(22)14-12-15-21(23)25-19(13-8-6-2)17-18(3)4/h18-19H,5-7,9-12,14-17H2,1-4H3 |
| InChIKey | APVBEXAVCUMEJR-UHFFFAOYSA-N |
| Molecular Weight | 352.515 g/mol |
| SMILES | CC(CC(OC(CCCC(OCCCCCCC)=O)=O)C#CCC)C |