| SpectraBase Compound ID | 1NbibFSBcFY |
|---|---|
| InChI | InChI=1S/C18H25BrO5/c1-5-8-11-23-16(20)18(6-2,7-3)17(21)24-14-10-9-13(19)12-15(14)22-4/h9-10,12H,5-8,11H2,1-4H3 |
| InChIKey | ZRGUYGABDZCZNP-UHFFFAOYSA-N |
| Mol Weight | 401.3 g/mol |
| Molecular Formula | C18H25BrO5 |
| Exact Mass | 400.088537 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H0uXa3Rnxeq |
|---|---|
| Name | Diethylmalonic acid, 4-bromo-2-methoxyphenyl butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.088536900 u |
| Formula | C18H25BrO5 |
| InChI | InChI=1S/C18H25BrO5/c1-5-8-11-23-16(20)18(6-2,7-3)17(21)24-14-10-9-13(19)12-15(14)22-4/h9-10,12H,5-8,11H2,1-4H3 |
| InChIKey | ZRGUYGABDZCZNP-UHFFFAOYSA-N |
| Molecular Weight | 401.297 g/mol |
| SMILES | C(C(C(OCCCC)=O)(CC)CC)(OC1=CC=C(C=C1OC)Br)=O |