| SpectraBase Compound ID | IKvOSy8YqIm |
|---|---|
| InChI | InChI=1S/C23H35BrO4/c1-2-3-4-9-12-19-27-22(25)13-10-7-5-6-8-11-14-23(26)28-21-17-15-20(24)16-18-21/h15-18H,2-14,19H2,1H3 |
| InChIKey | ICTBAKSZSRBRMO-UHFFFAOYSA-N |
| Mol Weight | 455.4 g/mol |
| Molecular Formula | C23H35BrO4 |
| Exact Mass | 454.171873 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4vhWx5kmgVt |
|---|---|
| Name | Sebacic acid, 4-bromophenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.171872603 u |
| Formula | C23H35BrO4 |
| InChI | InChI=1S/C23H35BrO4/c1-2-3-4-9-12-19-27-22(25)13-10-7-5-6-8-11-14-23(26)28-21-17-15-20(24)16-18-21/h15-18H,2-14,19H2,1H3 |
| InChIKey | ICTBAKSZSRBRMO-UHFFFAOYSA-N |
| Molecular Weight | 455.433 g/mol |
| SMILES | C(CCCCCCCC(OC1=CC=C(C=C1)Br)=O)C(OCCCCCCC)=O |