| SpectraBase Compound ID | 2Iyvcy7fiAH |
|---|---|
| InChI | InChI=1S/C27H52O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-26(28)23-30-24-27(29)32-25(3)21-5-2/h25H,4-24H2,1-3H3 |
| InChIKey | VYOHKKFBOQBGHZ-UHFFFAOYSA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C27H52O5 |
| Exact Mass | 456.381475 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ItMrgetwBUx |
|---|---|
| Name | Diglycolic acid, octadecyl 2-pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.381474769 u |
| Formula | C27H52O5 |
| InChI | InChI=1S/C27H52O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-26(28)23-30-24-27(29)32-25(3)21-5-2/h25H,4-24H2,1-3H3 |
| InChIKey | VYOHKKFBOQBGHZ-UHFFFAOYSA-N |
| Molecular Weight | 456.708 g/mol |
| SMILES | C(COCC(=O)OCCCCCCCCCCCCCCCCCC)(=O)OC(C)CCC |