| SpectraBase Compound ID | 6X8uYU2OAS0 |
|---|---|
| InChI | InChI=1S/C17H23ClO4/c1-12(2)6-5-11-21-15(19)17(3,4)16(20)22-14-9-7-13(18)8-10-14/h7-10,12H,5-6,11H2,1-4H3 |
| InChIKey | OGHCFELJQDDNJR-UHFFFAOYSA-N |
| Mol Weight | 326.82 g/mol |
| Molecular Formula | C17H23ClO4 |
| Exact Mass | 326.128487 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B3Qrsn05EQh |
|---|---|
| Name | Dimethylmalonic acid, 4-chlorophenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.128486917 u |
| Formula | C17H23ClO4 |
| InChI | InChI=1S/C17H23ClO4/c1-12(2)6-5-11-21-15(19)17(3,4)16(20)22-14-9-7-13(18)8-10-14/h7-10,12H,5-6,11H2,1-4H3 |
| InChIKey | OGHCFELJQDDNJR-UHFFFAOYSA-N |
| Molecular Weight | 326.820 g/mol |
| SMILES | C1=C(C=CC(=C1)OC(=O)C(C)(C)C(OCCCC(C)C)=O)Cl |