| SpectraBase Compound ID | 4RiJnMDatKC |
|---|---|
| InChI | InChI=1S/C17H21Cl3O4/c1-11(2)5-4-8-23-15(21)6-3-7-16(22)24-14-10-12(18)9-13(19)17(14)20/h9-11H,3-8H2,1-2H3 |
| InChIKey | DYRZPMDPMIPFMX-UHFFFAOYSA-N |
| Mol Weight | 395.71 g/mol |
| Molecular Formula | C17H21Cl3O4 |
| Exact Mass | 394.050542 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FEHyav9CgRw |
|---|---|
| Name | Glutaric acid, isohexyl 2,3,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 394.050542252 u |
| Formula | C17H21Cl3O4 |
| InChI | InChI=1S/C17H21Cl3O4/c1-11(2)5-4-8-23-15(21)6-3-7-16(22)24-14-10-12(18)9-13(19)17(14)20/h9-11H,3-8H2,1-2H3 |
| InChIKey | DYRZPMDPMIPFMX-UHFFFAOYSA-N |
| Molecular Weight | 395.710 g/mol |
| SMILES | CC(C)CCCOC(CCCC(OC1=CC(=CC(=C1Cl)Cl)Cl)=O)=O |