| SpectraBase Compound ID | 7ZvLaCObPoC |
|---|---|
| InChI | InChI=1S/C27H48O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-30-26(28)21-18-15-12-13-16-19-22-27(29)31-24-25(2)3/h25H,4-16,18-19,21-24H2,1-3H3 |
| InChIKey | LDZBBSBCWVTOMF-UHFFFAOYSA-N |
| Mol Weight | 436.7 g/mol |
| Molecular Formula | C27H48O4 |
| Exact Mass | 436.35526 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DOYptcv7s6w |
|---|---|
| Name | Sebacic acid, isobutyl tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 436.355260022 u |
| Formula | C27H48O4 |
| InChI | InChI=1S/C27H48O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-30-26(28)21-18-15-12-13-16-19-22-27(29)31-24-25(2)3/h25H,4-16,18-19,21-24H2,1-3H3 |
| InChIKey | LDZBBSBCWVTOMF-UHFFFAOYSA-N |
| Molecular Weight | 436.677 g/mol |
| SMILES | C(CCC#CCOC(CCCCCCCCC(OCC(C)C)=O)=O)CCCCCCC |