| SpectraBase Compound ID | JDwXsm4XhcL |
|---|---|
| InChI | InChI=1S/C19H27ClO4/c1-14(2)7-6-12-23-18(21)8-4-5-9-19(22)24-16-10-11-17(20)15(3)13-16/h10-11,13-14H,4-9,12H2,1-3H3 |
| InChIKey | KFGAUWMFMTXQIX-UHFFFAOYSA-N |
| Mol Weight | 354.87 g/mol |
| Molecular Formula | C19H27ClO4 |
| Exact Mass | 354.159787 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7X48EcFWmmS |
|---|---|
| Name | Adipic acid, isohexyl 3-methyl-4-chlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 354.159787045 u |
| Formula | C19H27ClO4 |
| InChI | InChI=1S/C19H27ClO4/c1-14(2)7-6-12-23-18(21)8-4-5-9-19(22)24-16-10-11-17(20)15(3)13-16/h10-11,13-14H,4-9,12H2,1-3H3 |
| InChIKey | KFGAUWMFMTXQIX-UHFFFAOYSA-N |
| Molecular Weight | 354.874 g/mol |
| SMILES | CC(C)CCCOC(CCCCC(=O)OC1=CC(=C(C=C1)Cl)C)=O |