| SpectraBase Compound ID | LhVtKYcgvHg |
|---|---|
| InChI | InChI=1S/C19H19BrO4/c1-2-12-23-18(21)15-7-9-16(10-8-15)19(22)24-13-11-14-5-3-4-6-17(14)20/h3-10H,2,11-13H2,1H3 |
| InChIKey | CMSIAZFFUJEXAQ-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 | E3YR1Rerc8a |
|---|---|
| Name | Terephthalic acid, 2-bromophenethyl propyl 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/c1-2-12-23-18(21)15-7-9-16(10-8-15)19(22)24-13-11-14-5-3-4-6-17(14)20/h3-10H,2,11-13H2,1H3 |
| InChIKey | CMSIAZFFUJEXAQ-UHFFFAOYSA-N |
| Molecular Weight | 391.261 g/mol |
| SMILES | C1(=CC=C(C=C1)C(OCCC)=O)C(=O)OCCC1=C(C=CC=C1)Br |