| SpectraBase Compound ID | Fa1gbn77zrS |
|---|---|
| InChI | InChI=1S/C19H19ClO4/c1-12(2)11-23-18(21)14-5-4-6-15(10-14)19(22)24-17-9-13(3)7-8-16(17)20/h4-10,12H,11H2,1-3H3 |
| InChIKey | BXDMZRTXAICUAB-UHFFFAOYSA-N |
| Mol Weight | 346.81 g/mol |
| Molecular Formula | C19H19ClO4 |
| Exact Mass | 346.097187 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BQZJVNkAXv4 |
|---|---|
| Name | Isophthalic acid, 2-chloro-5-methylphenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.097186788 u |
| Formula | C19H19ClO4 |
| InChI | InChI=1S/C19H19ClO4/c1-12(2)11-23-18(21)14-5-4-6-15(10-14)19(22)24-17-9-13(3)7-8-16(17)20/h4-10,12H,11H2,1-3H3 |
| InChIKey | BXDMZRTXAICUAB-UHFFFAOYSA-N |
| Molecular Weight | 346.810 g/mol |
| SMILES | C1=C(C=CC=C1C(OC1=CC(C)=CC=C1Cl)=O)C(=O)OCC(C)C |