| SpectraBase Compound ID | 2PGHQ9ubLDF |
|---|---|
| InChI | InChI=1S/C23H44O5/c1-20(2)12-11-17-27-22(24)13-9-7-5-6-8-10-14-23(25)28-19-16-21(3)15-18-26-4/h20-21H,5-19H2,1-4H3 |
| InChIKey | IMIARUQZYSFUQV-UHFFFAOYSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C23H44O5 |
| Exact Mass | 400.318875 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4wWJUQQoEdw |
|---|---|
| Name | Sebacic acid, isohexyl 5-methoxy-3-methylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.318874512 u |
| Formula | C23H44O5 |
| InChI | InChI=1S/C23H44O5/c1-20(2)12-11-17-27-22(24)13-9-7-5-6-8-10-14-23(25)28-19-16-21(3)15-18-26-4/h20-21H,5-19H2,1-4H3 |
| InChIKey | IMIARUQZYSFUQV-UHFFFAOYSA-N |
| Molecular Weight | 400.600 g/mol |
| SMILES | C(CCCCCCCCC(OCCCC(C)C)=O)(OCCC(C)CCOC)=O |