| SpectraBase Compound ID | JBnaGsQBdES |
|---|---|
| InChI | InChI=1S/C28H54O4/c1-5-6-7-8-9-10-11-12-15-18-21-24-31-27(29)22-19-16-13-14-17-20-23-28(30)32-26(4)25(2)3/h25-26H,5-24H2,1-4H3 |
| InChIKey | XUUWAMKQJAGDLG-UHFFFAOYSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C28H54O4 |
| Exact Mass | 454.40221 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F9aOfxa54aj |
|---|---|
| Name | Sebacic acid, 3-methylbut-2-yl tridecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.402210215 u |
| Formula | C28H54O4 |
| InChI | InChI=1S/C28H54O4/c1-5-6-7-8-9-10-11-12-15-18-21-24-31-27(29)22-19-16-13-14-17-20-23-28(30)32-26(4)25(2)3/h25-26H,5-24H2,1-4H3 |
| InChIKey | XUUWAMKQJAGDLG-UHFFFAOYSA-N |
| Molecular Weight | 454.736 g/mol |
| SMILES | C(C(OC(C(C)C)C)=O)CCCCCCCC(OCCCCCCCCCCCCC)=O |