| SpectraBase Compound ID | BjPa3hhlhpb |
|---|---|
| InChI | InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2,5-10,14,17-19H2,1H3 |
| InChIKey | KGLZFQQODMQCQK-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 | K8ueoc0PaW6 |
|---|---|
| Name | 3-Phenylpropanoic acid, dodec-9-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/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2,5-10,14,17-19H2,1H3 |
| InChIKey | KGLZFQQODMQCQK-UHFFFAOYSA-N |
| Molecular Weight | 314.469 g/mol |
| SMILES | C(CCCC#CCC)CCCCOC(CCC1=CC=CC=C1)=O |