| SpectraBase Compound ID | DyUyIir7Lny |
|---|---|
| InChI | InChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-23-21(22)20-16-14-19(2)15-17-20/h14-17H,3-11,18H2,1-2H3 |
| InChIKey | OMXBIUIPNJPHKC-UHFFFAOYSA-N |
| Mol Weight | 314.47 g/mol |
| Molecular Formula | C21H30O2 |
| Exact Mass | 314.22458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AkVoYvwHK5O |
|---|---|
| Name | p-Toluic acid, tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.224580204 u |
| Formula | C21H30O2 |
| InChI | InChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-23-21(22)20-16-14-19(2)15-17-20/h14-17H,3-11,18H2,1-2H3 |
| InChIKey | OMXBIUIPNJPHKC-UHFFFAOYSA-N |
| Molecular Weight | 314.469 g/mol |
| SMILES | C(=O)(OCC#CCCCCCCCCCC)C=1C=CC(C)=CC1 |