| SpectraBase Compound ID | 7GG40ubqsaD |
|---|---|
| InChI | InChI=1S/C14H15Cl3O5/c1-8(2)5-21-12(18)6-20-7-13(19)22-14-10(16)3-9(15)4-11(14)17/h3-4,8H,5-7H2,1-2H3 |
| InChIKey | NVYHZCGKBVPWNX-UHFFFAOYSA-N |
| Mol Weight | 369.63 g/mol |
| Molecular Formula | C14H15Cl3O5 |
| Exact Mass | 367.998507 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fmi6rLFcIPO |
|---|---|
| Name | Diglycolic acid, isobutyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 367.998506678 u |
| Formula | C14H15Cl3O5 |
| InChI | InChI=1S/C14H15Cl3O5/c1-8(2)5-21-12(18)6-20-7-13(19)22-14-10(16)3-9(15)4-11(14)17/h3-4,8H,5-7H2,1-2H3 |
| InChIKey | NVYHZCGKBVPWNX-UHFFFAOYSA-N |
| Molecular Weight | 369.628 g/mol |
| SMILES | C(COCC(=O)OCC(C)C)(=O)OC1=C(C=C(C=C1Cl)Cl)Cl |