| SpectraBase Compound ID | A1izDOh2pNx |
|---|---|
| InChI | InChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-20(22)17-19(2)18-21(3,4)5/h19H,6-18H2,1-5H3 |
| InChIKey | XVDCXGOGHRIMJF-UHFFFAOYSA-N |
| Mol Weight | 326.6 g/mol |
| Molecular Formula | C21H42O2 |
| Exact Mass | 326.318481 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5wuMPZTVmLH |
|---|---|
| Name | Hexanoic acid, 3,5,5-trimethyl-, dodecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.318480590 u |
| Formula | C21H42O2 |
| InChI | InChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-20(22)17-19(2)18-21(3,4)5/h19H,6-18H2,1-5H3 |
| InChIKey | XVDCXGOGHRIMJF-UHFFFAOYSA-N |
| Molecular Weight | 326.565 g/mol |
| SMILES | C(CC(OCCCCCCCCCCCC)=O)(CC(C)(C)C)C |