| SpectraBase Compound ID | Hw8TD9dxm9n |
|---|---|
| InChI | InChI=1S/C17H25ClO3/c1-13(2)6-4-11-21-17(19)7-5-10-20-16-9-8-15(18)12-14(16)3/h8-9,12-13H,4-7,10-11H2,1-3H3 |
| InChIKey | ASXVPVAGPZBYHS-UHFFFAOYSA-N |
| Mol Weight | 312.84 g/mol |
| Molecular Formula | C17H25ClO3 |
| Exact Mass | 312.149222 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 61eF8wHtU4P |
|---|---|
| Name | 4-(4-Chloro-2-methylphenoxy)butyric acid, isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.149222362 u |
| Formula | C17H25ClO3 |
| InChI | InChI=1S/C17H25ClO3/c1-13(2)6-4-11-21-17(19)7-5-10-20-16-9-8-15(18)12-14(16)3/h8-9,12-13H,4-7,10-11H2,1-3H3 |
| InChIKey | ASXVPVAGPZBYHS-UHFFFAOYSA-N |
| Molecular Weight | 312.837 g/mol |
| SMILES | C(CC(OCCCC(C)C)=O)COC=1C(C)=CC(=CC1)Cl |