| SpectraBase Compound ID | 13TdkF3EZzo |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-3-4-5-10-13-20-28-24(26)14-11-8-6-7-9-12-15-25(27)29-21-23-18-16-22(2)17-19-23/h16-19H,3-15,20-21H2,1-2H3 |
| InChIKey | PCKMEFSINYVRIK-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 | 9l989NVEmAq |
|---|---|
| Name | Sebacic acid, heptyl 4-methylbenzyl 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/c1-3-4-5-10-13-20-28-24(26)14-11-8-6-7-9-12-15-25(27)29-21-23-18-16-22(2)17-19-23/h16-19H,3-15,20-21H2,1-2H3 |
| InChIKey | PCKMEFSINYVRIK-UHFFFAOYSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | C(CCCCCCC(OCCCCCCC)=O)CC(OCC=1C=CC(=CC1)C)=O |