| SpectraBase Compound ID | 2eccVKS5X6p |
|---|---|
| InChI | InChI=1S/C18H25BrO5/c1-2-3-4-5-6-7-12-23-17(20)13-22-14-18(21)24-16-10-8-15(19)9-11-16/h8-11H,2-7,12-14H2,1H3 |
| InChIKey | ASBBAPAXLKSLJE-UHFFFAOYSA-N |
| Mol Weight | 401.3 g/mol |
| Molecular Formula | C18H25BrO5 |
| Exact Mass | 400.088537 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JYNO4zWdpMA |
|---|---|
| Name | Diglycolic acid, 4-bromophenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.088536900 u |
| Formula | C18H25BrO5 |
| InChI | InChI=1S/C18H25BrO5/c1-2-3-4-5-6-7-12-23-17(20)13-22-14-18(21)24-16-10-8-15(19)9-11-16/h8-11H,2-7,12-14H2,1H3 |
| InChIKey | ASBBAPAXLKSLJE-UHFFFAOYSA-N |
| Molecular Weight | 401.297 g/mol |
| SMILES | C(COCC(=O)OCCCCCCCC)(=O)OC1=CC=C(C=C1)Br |