| SpectraBase Compound ID | KiAj40YMKEj |
|---|---|
| InChI | InChI=1S/C22H44O2/c1-7-9-10-11-12-13-14-16-20(15-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3 |
| InChIKey | QBKSBOCGHVNVRA-UHFFFAOYSA-N |
| Mol Weight | 340.6 g/mol |
| Molecular Formula | C22H44O2 |
| Exact Mass | 340.334131 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EhrxW4tBfFw |
|---|---|
| Name | Hexanoic acid, 3,5,5-trimethyl-, tridec-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.334130655 u |
| Formula | C22H44O2 |
| InChI | InChI=1S/C22H44O2/c1-7-9-10-11-12-13-14-16-20(15-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3 |
| InChIKey | QBKSBOCGHVNVRA-UHFFFAOYSA-N |
| Molecular Weight | 340.592 g/mol |
| SMILES | C(CC(OC(CCCCCCCCC)CCC)=O)(CC(C)(C)C)C |