| SpectraBase Compound ID | LQjNoFzlo4M |
|---|---|
| InChI | InChI=1S/C17H21Cl3O4/c1-2-3-6-11-23-14(21)7-4-5-8-15(22)24-17-13(19)10-9-12(18)16(17)20/h9-10H,2-8,11H2,1H3 |
| InChIKey | PCGPJCUVSRSNJK-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 | 5NZ0Xj7IdZX |
|---|---|
| Name | Adipic acid, pentyl 2,3,6-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/c1-2-3-6-11-23-14(21)7-4-5-8-15(22)24-17-13(19)10-9-12(18)16(17)20/h9-10H,2-8,11H2,1H3 |
| InChIKey | PCGPJCUVSRSNJK-UHFFFAOYSA-N |
| Molecular Weight | 395.710 g/mol |
| SMILES | C(CCCC(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)C(OCCCCC)=O |