| SpectraBase Compound ID | EwzVLmj4sGj |
|---|---|
| InChI | InChI=1S/C21H28O4/c1-5-7-8-9-12-17(6-2)25-21(23)19-14-11-10-13-18(19)20(22)24-15-16(3)4/h10-11,13-14,16-17H,5-7,12,15H2,1-4H3 |
| InChIKey | YZYNBWCHODWXJV-UHFFFAOYSA-N |
| Mol Weight | 344.45 g/mol |
| Molecular Formula | C21H28O4 |
| Exact Mass | 344.198759 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KYPnLgP9Kj8 |
|---|---|
| Name | Phthalic acid, isobutyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 344.198759378 u |
| Formula | C21H28O4 |
| InChI | InChI=1S/C21H28O4/c1-5-7-8-9-12-17(6-2)25-21(23)19-14-11-10-13-18(19)20(22)24-15-16(3)4/h10-11,13-14,16-17H,5-7,12,15H2,1-4H3 |
| InChIKey | YZYNBWCHODWXJV-UHFFFAOYSA-N |
| Molecular Weight | 344.451 g/mol |
| SMILES | C(C1=C(C=CC=C1)C(=O)OCC(C)C)(OC(CC)CC#CCCC)=O |