| SpectraBase Compound ID | Fo2ldJ0V4XN |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-18(2)13-12-16-24-19(22)14-10-8-6-7-9-11-15-20(23)25-17-21(3,4)5/h18H,6-17H2,1-5H3 |
| InChIKey | UEERXWSNUBPEGV-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 50nLOYgecS6 |
|---|---|
| Name | Sebacic acid, isohexyl neopentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-18(2)13-12-16-24-19(22)14-10-8-6-7-9-11-15-20(23)25-17-21(3,4)5/h18H,6-17H2,1-5H3 |
| InChIKey | UEERXWSNUBPEGV-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(CCCCCCCC(OCC(C)(C)C)=O)C(OCCCC(C)C)=O |