![5-Hexynoic acid, 6-[2-(1-octynyl)phenyl]-, methyl ester](/api/spectrum/EcSx54TV6ZI/structure.png?h=300&w=458 "5-Hexynoic acid, 6-[2-(1-octynyl)phenyl]-, methyl ester")
| SpectraBase Compound ID | JnIOjf95tru |
|---|---|
| InChI | InChI=1S/C21H26O2/c1-3-4-5-6-7-9-14-19-16-12-13-17-20(19)15-10-8-11-18-21(22)23-2/h12-13,16-17H,3-8,11,18H2,1-2H3 |
| InChIKey | GTKXRKLUVQTDRN-UHFFFAOYSA-N |
| Mol Weight | 310.44 g/mol |
| Molecular Formula | C21H26O2 |
| Exact Mass | 310.19328 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EcSx54TV6ZI |
|---|---|
| Name | 5-Hexynoic acid, 6-[2-(1-octynyl)phenyl]-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 310.193280075 u |
| Formula | C21H26O2 |
| InChI | InChI=1S/C21H26O2/c1-3-4-5-6-7-9-14-19-16-12-13-17-20(19)15-10-8-11-18-21(22)23-2/h12-13,16-17H,3-8,11,18H2,1-2H3 |
| InChIKey | GTKXRKLUVQTDRN-UHFFFAOYSA-N |
| SMILES | C(#CCCCC(=O)OC)C=1C(C#CCCCCCC)=CC=CC1 |