| SpectraBase Compound ID | 5TNh1n6Zb26 |
|---|---|
| InChI | InChI=1S/C14H16O2/c1-4-8-12(5-2)16-14(15)13-10-7-6-9-11(13)3/h6-7,9-10,12H,5H2,1-3H3 |
| InChIKey | HSQRHHZPPLKLKR-UHFFFAOYSA-N |
| Mol Weight | 216.28 g/mol |
| Molecular Formula | C14H16O2 |
| Exact Mass | 216.11503 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Foneqj19IzF |
|---|---|
| Name | o-Toluic 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 | 216.115029753 u |
| Formula | C14H16O2 |
| InChI | InChI=1S/C14H16O2/c1-4-8-12(5-2)16-14(15)13-10-7-6-9-11(13)3/h6-7,9-10,12H,5H2,1-3H3 |
| InChIKey | HSQRHHZPPLKLKR-UHFFFAOYSA-N |
| Molecular Weight | 216.280 g/mol |
| SMILES | C(=O)(OC(C#CC)CC)C=1C(C)=CC=CC1 |