| SpectraBase Compound ID | 2Cx4yICZM5t |
|---|---|
| InChI | InChI=1S/C23H34O5/c1-19(2)10-9-17-27-22(25)11-7-5-3-4-6-8-12-23(26)28-21-15-13-20(18-24)14-16-21/h13-16,18-19H,3-12,17H2,1-2H3 |
| InChIKey | HARORJGQTQDJOB-UHFFFAOYSA-N |
| Mol Weight | 390.5 g/mol |
| Molecular Formula | C23H34O5 |
| Exact Mass | 390.240624 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9Lbwr7THrWa |
|---|---|
| Name | Sebacic acid, 4-formylphenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.240624190 u |
| Formula | C23H34O5 |
| InChI | InChI=1S/C23H34O5/c1-19(2)10-9-17-27-22(25)11-7-5-3-4-6-8-12-23(26)28-21-15-13-20(18-24)14-16-21/h13-16,18-19H,3-12,17H2,1-2H3 |
| InChIKey | HARORJGQTQDJOB-UHFFFAOYSA-N |
| Molecular Weight | 390.520 g/mol |
| SMILES | C(CCCCCCC(OC1=CC=C(C=O)C=C1)=O)CC(OCCCC(C)C)=O |