| SpectraBase Compound ID | 7iPwlbEyv0A |
|---|---|
| InChI | InChI=1S/C21H31BrO4/c1-2-3-4-11-16-25-20(23)18-13-8-9-14-19(18)21(24)26-17-12-7-5-6-10-15-22/h8-9,13-14H,2-7,10-12,15-17H2,1H3 |
| InChIKey | KPKSXSICYPBASH-UHFFFAOYSA-N |
| Mol Weight | 427.38 g/mol |
| Molecular Formula | C21H31BrO4 |
| Exact Mass | 426.140572 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3jTbs6Ejo9x |
|---|---|
| Name | Phthalic acid, 7-bromoheptyl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.140572474 u |
| Formula | C21H31BrO4 |
| InChI | InChI=1S/C21H31BrO4/c1-2-3-4-11-16-25-20(23)18-13-8-9-14-19(18)21(24)26-17-12-7-5-6-10-15-22/h8-9,13-14H,2-7,10-12,15-17H2,1H3 |
| InChIKey | KPKSXSICYPBASH-UHFFFAOYSA-N |
| Molecular Weight | 427.379 g/mol |
| SMILES | C1=CC(=C(C=C1)C(OCCCCCC)=O)C(OCCCCCCCBr)=O |