| SpectraBase Compound ID | 2EvsQlnZ97e |
|---|---|
| InChI | InChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-15-18-22-26-32-28(30)24-20-17-14-13-16-19-23-27(29)31-25-21-6-4-2/h3-17,19-21,23-26H2,1-2H3 |
| InChIKey | GNRDJCYEHCSQOM-UHFFFAOYSA-N |
| Mol Weight | 450.7 g/mol |
| Molecular Formula | C28H50O4 |
| Exact Mass | 450.37091 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JPKmPHEfiN4 |
|---|---|
| Name | Sebacic acid, pentyl tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 450.370910086 u |
| Formula | C28H50O4 |
| InChI | InChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-15-18-22-26-32-28(30)24-20-17-14-13-16-19-23-27(29)31-25-21-6-4-2/h3-17,19-21,23-26H2,1-2H3 |
| InChIKey | GNRDJCYEHCSQOM-UHFFFAOYSA-N |
| Molecular Weight | 450.704 g/mol |
| SMILES | C(CCC#CCOC(CCCCCCCCC(OCCCCC)=O)=O)CCCCCCC |