| SpectraBase Compound ID | 9TzPQB64uTV |
|---|---|
| InChI | InChI=1S/C27H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(28)23-25(2)24-27(3,4)5/h25H,6-24H2,1-5H3 |
| InChIKey | IRPUQPOQLCBARJ-UHFFFAOYSA-N |
| Mol Weight | 410.7 g/mol |
| Molecular Formula | C27H54O2 |
| Exact Mass | 410.412381 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4BkOXWOqpqe |
|---|---|
| Name | Hexanoic acid, 3,5,5-trimethyl-, octadecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 410.412380977 u |
| Formula | C27H54O2 |
| InChI | InChI=1S/C27H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(28)23-25(2)24-27(3,4)5/h25H,6-24H2,1-5H3 |
| InChIKey | IRPUQPOQLCBARJ-UHFFFAOYSA-N |
| Molecular Weight | 410.727 g/mol |
| SMILES | C(CC(OCCCCCCCCCCCCCCCCCC)=O)(CC(C)(C)C)C |