| SpectraBase Compound ID | 2aTOAtnOV9I |
|---|---|
| InChI | InChI=1S/C15H17Cl3O4/c1-9(2)8-21-13(19)4-3-5-14(20)22-10-6-11(16)15(18)12(17)7-10/h6-7,9H,3-5,8H2,1-2H3 |
| InChIKey | XNYSESZLRODKDH-UHFFFAOYSA-N |
| Mol Weight | 367.66 g/mol |
| Molecular Formula | C15H17Cl3O4 |
| Exact Mass | 366.019242 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3Oin6RI6trq |
|---|---|
| Name | Glutaric acid, isobutyl 3,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.019242123 u |
| Formula | C15H17Cl3O4 |
| InChI | InChI=1S/C15H17Cl3O4/c1-9(2)8-21-13(19)4-3-5-14(20)22-10-6-11(16)15(18)12(17)7-10/h6-7,9H,3-5,8H2,1-2H3 |
| InChIKey | XNYSESZLRODKDH-UHFFFAOYSA-N |
| Molecular Weight | 367.656 g/mol |
| SMILES | CC(C)COC(CCCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)=O |