| SpectraBase Compound ID | 3KitRTjLOCx |
|---|---|
| InChI | InChI=1S/C25H48O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-24(26)21-28-22-25(27)30-23(3)19-5-2/h23H,4-22H2,1-3H3 |
| InChIKey | CECCAXBASNEXFY-UHFFFAOYSA-N |
| Mol Weight | 428.7 g/mol |
| Molecular Formula | C25H48O5 |
| Exact Mass | 428.350175 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HOhRYuosaFm |
|---|---|
| Name | Diglycolic acid, hexadecyl 2-pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.350174641 u |
| Formula | C25H48O5 |
| InChI | InChI=1S/C25H48O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-24(26)21-28-22-25(27)30-23(3)19-5-2/h23H,4-22H2,1-3H3 |
| InChIKey | CECCAXBASNEXFY-UHFFFAOYSA-N |
| Molecular Weight | 428.654 g/mol |
| SMILES | C(COCC(=O)OCCCCCCCCCCCCCCCC)(=O)OC(C)CCC |