| SpectraBase Compound ID | 7gSygZexuyl |
|---|---|
| InChI | InChI=1S/C17H23ClO4/c1-12(2)7-6-10-21-15(19)17(3,4)16(20)22-14-9-5-8-13(18)11-14/h5,8-9,11-12H,6-7,10H2,1-4H3 |
| InChIKey | WFMVLBCYIAYWTQ-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 | I3d4vGouVv1 |
|---|---|
| Name | Dimethylmalonic acid, 3-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)7-6-10-21-15(19)17(3,4)16(20)22-14-9-5-8-13(18)11-14/h5,8-9,11-12H,6-7,10H2,1-4H3 |
| InChIKey | WFMVLBCYIAYWTQ-UHFFFAOYSA-N |
| Molecular Weight | 326.820 g/mol |
| SMILES | CC(C)CCCOC(C(C(OC1=CC(=CC=C1)Cl)=O)(C)C)=O |