| SpectraBase Compound ID | 6d3Ml9yTcKx |
|---|---|
| InChI | InChI=1S/C18H25BrO4/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-13-14-8-10-15(19)11-9-14/h8-11H,4-7,12-13H2,1-3H3 |
| InChIKey | VVXRLMPCRTWVTH-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 | LIOfeu1Myn6 |
|---|---|
| Name | Diethylmalonic acid, 4-bromobenzyl butyl 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/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-13-14-8-10-15(19)11-9-14/h8-11H,4-7,12-13H2,1-3H3 |
| InChIKey | VVXRLMPCRTWVTH-UHFFFAOYSA-N |
| Molecular Weight | 385.298 g/mol |
| SMILES | CCC(C(OCCCC)=O)(C(OCC1=CC=C(C=C1)Br)=O)CC |