| SpectraBase Compound ID | HOsa1GgcAkL |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-4-5-6-11-14-17-28-24(26)15-12-9-7-8-10-13-16-25(27)29-23-19-21(2)18-22(3)20-23/h18-20H,4-17H2,1-3H3 |
| InChIKey | LAPICMYBRCCYQF-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 | 7JkgOAAIkrL |
|---|---|
| Name | Sebacic acid, 3,5-dimethylphenyl 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/c1-4-5-6-11-14-17-28-24(26)15-12-9-7-8-10-13-16-25(27)29-23-19-21(2)18-22(3)20-23/h18-20H,4-17H2,1-3H3 |
| InChIKey | LAPICMYBRCCYQF-UHFFFAOYSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | C(CCCCCC(OC1=CC(C)=CC(C)=C1)=O)CCC(OCCCCCCC)=O |