| SpectraBase Compound ID | AQ5ZiHcDyQV |
|---|---|
| InChI | InChI=1S/C17H22O3/c1-5-6-9-14(12-13(2)3)20-17(18)15-10-7-8-11-16(15)19-4/h7-8,10-11,13-14H,5,12H2,1-4H3 |
| InChIKey | DKGCROILSHCXBK-UHFFFAOYSA-N |
| Mol Weight | 274.36 g/mol |
| Molecular Formula | C17H22O3 |
| Exact Mass | 274.156895 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IKi1Fc9CvSL |
|---|---|
| Name | o-Anisic 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 | 274.156894565 u |
| Formula | C17H22O3 |
| InChI | InChI=1S/C17H22O3/c1-5-6-9-14(12-13(2)3)20-17(18)15-10-7-8-11-16(15)19-4/h7-8,10-11,13-14H,5,12H2,1-4H3 |
| InChIKey | DKGCROILSHCXBK-UHFFFAOYSA-N |
| Molecular Weight | 274.360 g/mol |
| SMILES | C(=O)(OC(C#CCC)CC(C)C)C=1C(OC)=CC=CC1 |