| SpectraBase Compound ID | 2Akda93hMJd |
|---|---|
| InChI | InChI=1S/C17H21Cl3O4/c1-11(2)10-23-15(21)6-4-3-5-7-16(22)24-17-13(19)8-12(18)9-14(17)20/h8-9,11H,3-7,10H2,1-2H3 |
| InChIKey | FLXVJGBXNTYTRL-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 | J2iL3lucVyp |
|---|---|
| Name | Pimelic acid, isobutyl 2,4,6-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/c1-11(2)10-23-15(21)6-4-3-5-7-16(22)24-17-13(19)8-12(18)9-14(17)20/h8-9,11H,3-7,10H2,1-2H3 |
| InChIKey | FLXVJGBXNTYTRL-UHFFFAOYSA-N |
| Molecular Weight | 395.710 g/mol |
| SMILES | C(CCCC(OCC(C)C)=O)CC(OC=1C(=CC(=CC1Cl)Cl)Cl)=O |