| SpectraBase Compound ID | GU3zfvG14lq |
|---|---|
| InChI | InChI=1S/C18H17ClO4/c1-12(2)11-22-17(20)13-5-3-6-14(9-13)18(21)23-16-8-4-7-15(19)10-16/h3-10,12H,11H2,1-2H3 |
| InChIKey | OYNGDJFIDBKFQD-UHFFFAOYSA-N |
| Mol Weight | 332.78 g/mol |
| Molecular Formula | C18H17ClO4 |
| Exact Mass | 332.081537 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2fcJrl8Dfit |
|---|---|
| Name | Isophthalic acid, 3-chlorophenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.081536723 u |
| Formula | C18H17ClO4 |
| InChI | InChI=1S/C18H17ClO4/c1-12(2)11-22-17(20)13-5-3-6-14(9-13)18(21)23-16-8-4-7-15(19)10-16/h3-10,12H,11H2,1-2H3 |
| InChIKey | OYNGDJFIDBKFQD-UHFFFAOYSA-N |
| Molecular Weight | 332.783 g/mol |
| SMILES | C1=C(C=C(C=C1)Cl)OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O |