| SpectraBase Compound ID | Bb2qNL6DgE3 |
|---|---|
| InChI | InChI=1S/C13H12O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h1,4-9H,10H2,2H3/b5-4+ |
| InChIKey | IEVWSLIFCXBVCG-SNAWJCMRSA-N |
| Mol Weight | 200.24 g/mol |
| Molecular Formula | C13H12O2 |
| Exact Mass | 200.08373 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2H7M6e4sBYy |
|---|---|
| Name | p-Toluic acid, pent-2-en-4-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 200.083729624 u |
| Formula | C13H12O2 |
| InChI | InChI=1S/C13H12O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h1,4-9H,10H2,2H3/b5-4+ |
| InChIKey | IEVWSLIFCXBVCG-SNAWJCMRSA-N |
| Molecular Weight | 200.237 g/mol |
| SMILES | C(=O)(OC\C=C\C#C)C=1C=CC(C)=CC1 |