| SpectraBase Compound ID | IRWao0OHe30 |
|---|---|
| InChI | InChI=1S/C19H33BrO3/c1-3-18(21)17(20)15-13-11-9-7-5-4-6-8-10-12-14-16-19(22)23-2/h5,7,11,13,17-18,21H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5+,13-11+ |
| InChIKey | YSHDRAKFJMTTNW-KNVWVLGRSA-N |
| Mol Weight | 389.4 g/mol |
| Molecular Formula | C19H33BrO3 |
| Exact Mass | 388.161308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BjCzflVhHVp |
|---|---|
| Name | (9E,12E)-15-Bromo-16-hydroxy-octadeca-9,12-dienoic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.161307920 u |
| Formula | C19H33BrO3 |
| InChI | InChI=1S/C19H33BrO3/c1-3-18(21)17(20)15-13-11-9-7-5-4-6-8-10-12-14-16-19(22)23-2/h5,7,11,13,17-18,21H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5+,13-11+ |
| InChIKey | YSHDRAKFJMTTNW-KNVWVLGRSA-N |
| Molecular Weight | 389.374 g/mol |
| SMILES | C(=O)(OC)CCCCCCC\C=C\C\C=C\CC(C(O)CC)Br |