| SpectraBase Compound ID | 3tproVWfpaJ |
|---|---|
| InChI | InChI=1S/C19H19BrO4/c1-2-3-11-23-18(21)15-7-9-16(10-8-15)19(22)24-13-14-5-4-6-17(20)12-14/h4-10,12H,2-3,11,13H2,1H3 |
| InChIKey | IOTJGPNDAOOZKE-UHFFFAOYSA-N |
| Mol Weight | 391.26 g/mol |
| Molecular Formula | C19H19BrO4 |
| Exact Mass | 390.046672 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3BvBEMYw2Nl |
|---|---|
| Name | Terephthalic acid, 3-bromobenzyl butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.046672088 u |
| Formula | C19H19BrO4 |
| InChI | InChI=1S/C19H19BrO4/c1-2-3-11-23-18(21)15-7-9-16(10-8-15)19(22)24-13-14-5-4-6-17(20)12-14/h4-10,12H,2-3,11,13H2,1H3 |
| InChIKey | IOTJGPNDAOOZKE-UHFFFAOYSA-N |
| Molecular Weight | 391.261 g/mol |
| SMILES | C1=CC(=CC=C1C(OCC1=CC(=CC=C1)Br)=O)C(OCCCC)=O |