| SpectraBase Compound ID | J1PShx0U2Ew |
|---|---|
| InChI | InChI=1S/C17H22O2/c1-4-5-11-16(12-14(2)3)19-17(18)13-15-9-7-6-8-10-15/h6-10,14,16H,4,12-13H2,1-3H3 |
| InChIKey | OPDLFTTWEXFJKN-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 | D4l7wUpPcNd |
|---|---|
| Name | Phenylacetic 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/c1-4-5-11-16(12-14(2)3)19-17(18)13-15-9-7-6-8-10-15/h6-10,14,16H,4,12-13H2,1-3H3 |
| InChIKey | OPDLFTTWEXFJKN-UHFFFAOYSA-N |
| Molecular Weight | 258.361 g/mol |
| SMILES | C(=O)(OC(C#CCC)CC(C)C)CC1=CC=CC=C1 |