| SpectraBase Compound ID | Hkj0M6AGorm |
|---|---|
| InChI | InChI=1S/C17H19BrO2/c1-12(2)8-9-16(10-13(3)4)20-17(19)14-6-5-7-15(18)11-14/h5-7,11,13,16H,1,10H2,2-4H3 |
| InChIKey | GPBCBMUFVGTTNL-UHFFFAOYSA-N |
| Mol Weight | 335.24 g/mol |
| Molecular Formula | C17H19BrO2 |
| Exact Mass | 334.056843 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5bSSR3i6vi1 |
|---|---|
| Name | 3-Bromobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 334.056842850 u |
| Formula | C17H19BrO2 |
| InChI | InChI=1S/C17H19BrO2/c1-12(2)8-9-16(10-13(3)4)20-17(19)14-6-5-7-15(18)11-14/h5-7,11,13,16H,1,10H2,2-4H3 |
| InChIKey | GPBCBMUFVGTTNL-UHFFFAOYSA-N |
| Molecular Weight | 335.241 g/mol |
| SMILES | C1(=CC=CC(=C1)C(OC(CC(C)C)C#CC(=C)C)=O)Br |