| SpectraBase Compound ID | COybYw26Mye |
|---|---|
| InChI | InChI=1S/C16H18O4/c1-5-12(4)20-16(18)14-8-6-7-13(9-14)15(17)19-10-11(2)3/h1,6-9,11-12H,10H2,2-4H3 |
| InChIKey | CBSBBSDTGUIQRQ-UHFFFAOYSA-N |
| Mol Weight | 274.32 g/mol |
| Molecular Formula | C16H18O4 |
| Exact Mass | 274.120509 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CZuOTVfDbXJ |
|---|---|
| Name | Isophthalic acid, but-3-yn-2-yl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 274.120509056 u |
| Formula | C16H18O4 |
| InChI | InChI=1S/C16H18O4/c1-5-12(4)20-16(18)14-8-6-7-13(9-14)15(17)19-10-11(2)3/h1,6-9,11-12H,10H2,2-4H3 |
| InChIKey | CBSBBSDTGUIQRQ-UHFFFAOYSA-N |
| SMILES | C1(=CC(=CC=C1)C(OC(C#C)C)=O)C(OCC(C)C)=O |