| SpectraBase Compound ID | GC2NicCRsVa |
|---|---|
| InChI | InChI=1S/C19H27BrO4/c1-15(2)14-24-19(22)17-11-7-6-10-16(17)18(21)23-13-9-5-3-4-8-12-20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3 |
| InChIKey | KKFDWYKZRSDENJ-UHFFFAOYSA-N |
| Mol Weight | 399.33 g/mol |
| Molecular Formula | C19H27BrO4 |
| Exact Mass | 398.109272 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2fKwqOBqiZT |
|---|---|
| Name | Phthalic acid, 7-bromoheptyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.109272345 u |
| Formula | C19H27BrO4 |
| InChI | InChI=1S/C19H27BrO4/c1-15(2)14-24-19(22)17-11-7-6-10-16(17)18(21)23-13-9-5-3-4-8-12-20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3 |
| InChIKey | KKFDWYKZRSDENJ-UHFFFAOYSA-N |
| Molecular Weight | 399.325 g/mol |
| SMILES | C1=CC(=C(C=C1)C(OCC(C)C)=O)C(OCCCCCCCBr)=O |