| SpectraBase Compound ID | CpQaAutrNLX |
|---|---|
| InChI | InChI=1S/C20H34O4/c1-4-7-17-23-19(21)15-12-10-8-9-11-13-16-20(22)24-18(6-3)14-5-2/h18H,4,6-13,15-17H2,1-3H3 |
| InChIKey | SUKFQKDHPGSEJP-UHFFFAOYSA-N |
| Mol Weight | 338.5 g/mol |
| Molecular Formula | C20H34O4 |
| Exact Mass | 338.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8MLF2xI8FMG |
|---|---|
| Name | Sebacic acid, butyl hex-4-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.245709571 u |
| Formula | C20H34O4 |
| InChI | InChI=1S/C20H34O4/c1-4-7-17-23-19(21)15-12-10-8-9-11-13-16-20(22)24-18(6-3)14-5-2/h18H,4,6-13,15-17H2,1-3H3 |
| InChIKey | SUKFQKDHPGSEJP-UHFFFAOYSA-N |
| Molecular Weight | 338.488 g/mol |
| SMILES | C(OC(CCCCCCCCC(OCCCC)=O)=O)(C#CC)CC |