| SpectraBase Compound ID | C48p9OvoG5p |
|---|---|
| InChI | InChI=1S/C29H52O4/c1-3-5-7-9-10-11-12-13-16-19-23-27-33-29(31)25-21-18-15-14-17-20-24-28(30)32-26-22-8-6-4-2/h3-18,20-22,24-27H2,1-2H3 |
| InChIKey | WBOYAYPRUHGFNS-UHFFFAOYSA-N |
| Mol Weight | 464.7 g/mol |
| Molecular Formula | C29H52O4 |
| Exact Mass | 464.38656 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CDzSsHVCj4H |
|---|---|
| Name | Sebacic acid, hexyl tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 464.386560150 u |
| Formula | C29H52O4 |
| InChI | InChI=1S/C29H52O4/c1-3-5-7-9-10-11-12-13-16-19-23-27-33-29(31)25-21-18-15-14-17-20-24-28(30)32-26-22-8-6-4-2/h3-18,20-22,24-27H2,1-2H3 |
| InChIKey | WBOYAYPRUHGFNS-UHFFFAOYSA-N |
| Molecular Weight | 464.731 g/mol |
| SMILES | C(CCC#CCOC(CCCCCCCCC(OCCCCCC)=O)=O)CCCCCCC |