| SpectraBase Compound ID | CSgF4pRLWDV |
|---|---|
| InChI | InChI=1S/C12H12O2/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3 |
| InChIKey | ISZQQMZRWTVINR-UHFFFAOYSA-N |
| Mol Weight | 188.23 g/mol |
| Molecular Formula | C12H12O2 |
| Exact Mass | 188.08373 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Aj96IhN3qZT |
|---|---|
| Name | p-Toluic acid, but-3-yn-2-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 188.083729624 u |
| Formula | C12H12O2 |
| InChI | InChI=1S/C12H12O2/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3 |
| InChIKey | ISZQQMZRWTVINR-UHFFFAOYSA-N |
| Molecular Weight | 188.226 g/mol |
| SMILES | C(=O)(OC(C)C#C)C=1C=CC(C)=CC1 |