| SpectraBase Compound ID | DfmxDENzioH |
|---|---|
| InChI | InChI=1S/C18H17ClO4/c1-3-10-22-17(20)14-6-4-5-7-15(14)18(21)23-16-9-8-13(19)11-12(16)2/h4-9,11H,3,10H2,1-2H3 |
| InChIKey | LQHKMRUMXZUPME-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 | B3xi2SLDFxj |
|---|---|
| Name | Phthalic acid, 4-chloro-2-methylphenyl propyl 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/c1-3-10-22-17(20)14-6-4-5-7-15(14)18(21)23-16-9-8-13(19)11-12(16)2/h4-9,11H,3,10H2,1-2H3 |
| InChIKey | LQHKMRUMXZUPME-UHFFFAOYSA-N |
| Molecular Weight | 332.783 g/mol |
| SMILES | C1(=CC=CC=C1C(OC=1C(C)=CC(=CC1)Cl)=O)C(OCCC)=O |