| SpectraBase Compound ID | 7yOAWIDoCYR |
|---|---|
| InChI | InChI=1S/C25H44O4/c1-4-7-9-15-19-23(6-3)29-25(27)21-17-14-12-11-13-16-20-24(26)28-22-18-10-8-5-2/h23H,4-8,10-14,16-22H2,1-3H3 |
| InChIKey | NBMHTGWWIVEXQD-UHFFFAOYSA-N |
| Mol Weight | 408.6 g/mol |
| Molecular Formula | C25H44O4 |
| Exact Mass | 408.32396 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3r8nZa7Mm9H |
|---|---|
| Name | Sebacic acid, hexyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.323959893 u |
| Formula | C25H44O4 |
| InChI | InChI=1S/C25H44O4/c1-4-7-9-15-19-23(6-3)29-25(27)21-17-14-12-11-13-16-20-24(26)28-22-18-10-8-5-2/h23H,4-8,10-14,16-22H2,1-3H3 |
| InChIKey | NBMHTGWWIVEXQD-UHFFFAOYSA-N |
| Molecular Weight | 408.623 g/mol |
| SMILES | C(CC(OC(CCCCCCCCC(OCCCCCC)=O)=O)CC)#CCCC |