| SpectraBase Compound ID | H7zKSAAhdxv |
|---|---|
| InChI | InChI=1S/C17H22O2/c1-5-6-10-15(12-13(2)3)19-17(18)16-11-8-7-9-14(16)4/h7-9,11,13,15H,5,12H2,1-4H3 |
| InChIKey | KSYYDHHACWSADT-UHFFFAOYSA-N |
| Mol Weight | 258.36 g/mol |
| Molecular Formula | C17H22O2 |
| Exact Mass | 258.16198 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3ptba8eLzst |
|---|---|
| Name | o-Toluic acid, 2-methyloct-5-yn-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 258.161979946 u |
| Formula | C17H22O2 |
| InChI | InChI=1S/C17H22O2/c1-5-6-10-15(12-13(2)3)19-17(18)16-11-8-7-9-14(16)4/h7-9,11,13,15H,5,12H2,1-4H3 |
| InChIKey | KSYYDHHACWSADT-UHFFFAOYSA-N |
| Molecular Weight | 258.361 g/mol |
| SMILES | C(=O)(OC(C#CCC)CC(C)C)C=1C(C)=CC=CC1 |