| SpectraBase Compound ID | Jy5XCr6NgG8 |
|---|---|
| InChI | InChI=1S/C18H25BrO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-7-9-15(19)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3 |
| InChIKey | ACGXGDSSMKVNNQ-UHFFFAOYSA-N |
| Mol Weight | 385.3 g/mol |
| Molecular Formula | C18H25BrO4 |
| Exact Mass | 384.093622 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GbcAeKFc1sD |
|---|---|
| Name | Diethylmalonic acid, 4-bromobenzyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 384.093622281 u |
| Formula | C18H25BrO4 |
| InChI | InChI=1S/C18H25BrO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-7-9-15(19)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3 |
| InChIKey | ACGXGDSSMKVNNQ-UHFFFAOYSA-N |
| Molecular Weight | 385.298 g/mol |
| SMILES | CCC(C(OCC(C)C)=O)(C(OCC1=CC=C(C=C1)Br)=O)CC |