| SpectraBase Compound ID | 6SOPT2hrOAe |
|---|---|
| InChI | InChI=1S/C17H22O2/c1-4-7-9-14-10-12-15(13-11-14)17(18)19-16(6-3)8-5-2/h10-13,16H,4,6-7,9H2,1-3H3 |
| InChIKey | DQBGJHYNOMRKSL-UHFFFAOYSA-N |
| Mol Weight | 258.36 g/mol |
| Molecular Formula | C17H22O2 |
| Exact Mass | 258.16198 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ilr4te4pVlD |
|---|---|
| Name | 4-Butylbenzoic acid, hex-4-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 258.161979946 u |
| Formula | C17H22O2 |
| InChI | InChI=1S/C17H22O2/c1-4-7-9-14-10-12-15(13-11-14)17(18)19-16(6-3)8-5-2/h10-13,16H,4,6-7,9H2,1-3H3 |
| InChIKey | DQBGJHYNOMRKSL-UHFFFAOYSA-N |
| Molecular Weight | 258.361 g/mol |
| SMILES | C(=O)(OC(C#CC)CC)C1=CC=C(CCCC)C=C1 |