| SpectraBase Compound ID | Iec5UbVnkq0 |
|---|---|
| InChI | InChI=1S/C16H21BrO5/c1-2-3-4-5-10-21-15(18)11-20-12-16(19)22-14-8-6-13(17)7-9-14/h6-9H,2-5,10-12H2,1H3 |
| InChIKey | MFSSEUUJKJODRN-UHFFFAOYSA-N |
| Mol Weight | 373.24 g/mol |
| Molecular Formula | C16H21BrO5 |
| Exact Mass | 372.057237 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AjZ6HYrk7FF |
|---|---|
| Name | Diglycolic acid, 4-bromophenyl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 372.057236771 u |
| Formula | C16H21BrO5 |
| InChI | InChI=1S/C16H21BrO5/c1-2-3-4-5-10-21-15(18)11-20-12-16(19)22-14-8-6-13(17)7-9-14/h6-9H,2-5,10-12H2,1H3 |
| InChIKey | MFSSEUUJKJODRN-UHFFFAOYSA-N |
| Molecular Weight | 373.243 g/mol |
| SMILES | C(COCC(=O)OCCCCCC)(=O)OC1=CC=C(C=C1)Br |