| SpectraBase Compound ID | 4oCZxvESmki |
|---|---|
| InChI | InChI=1S/C22H38O4/c1-5-7-14-20(18-19(3)4)26-22(24)16-13-11-9-8-10-12-15-21(23)25-17-6-2/h19-20H,5-6,8-13,15-18H2,1-4H3 |
| InChIKey | IENDVDYWTHIQQX-UHFFFAOYSA-N |
| Mol Weight | 366.5 g/mol |
| Molecular Formula | C22H38O4 |
| Exact Mass | 366.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7DfPpbBaAt |
|---|---|
| Name | Sebacic acid, 2-methyloct-5-yn-4-yl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.277009700 u |
| Formula | C22H38O4 |
| InChI | InChI=1S/C22H38O4/c1-5-7-14-20(18-19(3)4)26-22(24)16-13-11-9-8-10-12-15-21(23)25-17-6-2/h19-20H,5-6,8-13,15-18H2,1-4H3 |
| InChIKey | IENDVDYWTHIQQX-UHFFFAOYSA-N |
| Molecular Weight | 366.542 g/mol |
| SMILES | C(CCCC(OC(C#CCC)CC(C)C)=O)CCCCC(OCCC)=O |