| SpectraBase Compound ID | 7JUA98aTu54 |
|---|---|
| InChI | InChI=1S/C29H52O4/c1-3-5-7-9-10-11-12-15-19-23-27-33-29(31)25-21-17-14-13-16-20-24-28(30)32-26-22-18-8-6-4-2/h3-4,6,8-27H2,1-2H3 |
| InChIKey | ZSEOPPCOQRIJIR-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 | KKLZUYL1MC1 |
|---|---|
| Name | Sebacic acid, dodec-9-ynyl heptyl 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/c1-3-5-7-9-10-11-12-15-19-23-27-33-29(31)25-21-17-14-13-16-20-24-28(30)32-26-22-18-8-6-4-2/h3-4,6,8-27H2,1-2H3 |
| InChIKey | ZSEOPPCOQRIJIR-UHFFFAOYSA-N |
| Molecular Weight | 464.731 g/mol |
| SMILES | C(CCCCCCOC(CCCCCCCCC(OCCCCCCC)=O)=O)CC#CCC |