| SpectraBase Compound ID | 8CH6tDP1Orp |
|---|---|
| InChI | InChI=1S/C17H21Cl3O4/c1-2-3-6-9-23-15(21)7-4-5-8-16(22)24-12-10-13(18)17(20)14(19)11-12/h10-11H,2-9H2,1H3 |
| InChIKey | ONMLPCQHQDTDDP-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 | JlHrKAZGQAx |
|---|---|
| Name | Adipic acid, pentyl 3,4,5-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/c1-2-3-6-9-23-15(21)7-4-5-8-16(22)24-12-10-13(18)17(20)14(19)11-12/h10-11H,2-9H2,1H3 |
| InChIKey | ONMLPCQHQDTDDP-UHFFFAOYSA-N |
| Molecular Weight | 395.710 g/mol |
| SMILES | C(CCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)CC(OCCCCC)=O |