| SpectraBase Compound ID | 4i4JyL0CHW7 |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-3-5-6-11-14-20-28-24(26)18-12-9-7-8-10-13-19-25(27)29-23-17-15-16-22(4-2)21-23/h15-17,21H,3-14,18-20H2,1-2H3 |
| InChIKey | KLQIFDJDVNAVBB-UHFFFAOYSA-N |
| Mol Weight | 404.6 g/mol |
| Molecular Formula | C25H40O4 |
| Exact Mass | 404.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DIc0I5rZDgw |
|---|---|
| Name | Sebacic acid, 3-ethylphenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.292659764 u |
| Formula | C25H40O4 |
| InChI | InChI=1S/C25H40O4/c1-3-5-6-11-14-20-28-24(26)18-12-9-7-8-10-13-19-25(27)29-23-17-15-16-22(4-2)21-23/h15-17,21H,3-14,18-20H2,1-2H3 |
| InChIKey | KLQIFDJDVNAVBB-UHFFFAOYSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | C(CCCCCC(OC1=CC(CC)=CC=C1)=O)CCC(OCCCCCCC)=O |