| SpectraBase Compound ID | KL5zB1BUEMm |
|---|---|
| InChI | InChI=1S/C18H26O5/c1-13(2)6-5-9-22-17(19)11-21-12-18(20)23-16-10-14(3)7-8-15(16)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3 |
| InChIKey | NKGTXEPZAXTTLA-UHFFFAOYSA-N |
| Mol Weight | 322.4 g/mol |
| Molecular Formula | C18H26O5 |
| Exact Mass | 322.178024 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 44jVCvpGSK5 |
|---|---|
| Name | Diglycolic acid, 2,5-dimethylphenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.178023932 u |
| Formula | C18H26O5 |
| InChI | InChI=1S/C18H26O5/c1-13(2)6-5-9-22-17(19)11-21-12-18(20)23-16-10-14(3)7-8-15(16)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3 |
| InChIKey | NKGTXEPZAXTTLA-UHFFFAOYSA-N |
| Molecular Weight | 322.401 g/mol |
| SMILES | C(COCC(=O)OCCCC(C)C)(=O)OC1=C(C=CC(=C1)C)C |