| SpectraBase Compound ID | 9fUmpq9XrAI |
|---|---|
| InChI | InChI=1S/C18H25ClO4/c1-14(2)8-7-13-22-17(20)11-5-6-12-18(21)23-16-10-4-3-9-15(16)19/h3-4,9-10,14H,5-8,11-13H2,1-2H3 |
| InChIKey | PMQVXHJUWLGDFR-UHFFFAOYSA-N |
| Mol Weight | 340.85 g/mol |
| Molecular Formula | C18H25ClO4 |
| Exact Mass | 340.144137 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3gfAVYtRxVp |
|---|---|
| Name | Adipic acid, 2-chlorophenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.144136981 u |
| Formula | C18H25ClO4 |
| InChI | InChI=1S/C18H25ClO4/c1-14(2)8-7-13-22-17(20)11-5-6-12-18(21)23-16-10-4-3-9-15(16)19/h3-4,9-10,14H,5-8,11-13H2,1-2H3 |
| InChIKey | PMQVXHJUWLGDFR-UHFFFAOYSA-N |
| Molecular Weight | 340.847 g/mol |
| SMILES | C(CCCCC(=O)OC1=C(C=CC=C1)Cl)(OCCCC(C)C)=O |