| SpectraBase Compound ID | 6KhwMrqvLUp |
|---|---|
| InChI | InChI=1S/C21H28O2/c1-6-7-8-18-10-12-19(13-11-18)21(22)23-20(15-17(4)5)14-9-16(2)3/h10-13,17,20H,2,6-8,15H2,1,3-5H3 |
| InChIKey | BYVYECTVTQCHMT-UHFFFAOYSA-N |
| Mol Weight | 312.45 g/mol |
| Molecular Formula | C21H28O2 |
| Exact Mass | 312.20893 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5Nm7FMkgiIE |
|---|---|
| Name | 4-Butylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.208930140 u |
| Formula | C21H28O2 |
| InChI | InChI=1S/C21H28O2/c1-6-7-8-18-10-12-19(13-11-18)21(22)23-20(15-17(4)5)14-9-16(2)3/h10-13,17,20H,2,6-8,15H2,1,3-5H3 |
| InChIKey | BYVYECTVTQCHMT-UHFFFAOYSA-N |
| Molecular Weight | 312.453 g/mol |
| SMILES | C(=O)(OC(C#CC(C)=C)CC(C)C)C1=CC=C(CCCC)C=C1 |