| SpectraBase Compound ID | 1yva5qs5NYa |
|---|---|
| InChI | InChI=1S/C15H15Cl3O4/c1-2-3-4-7-21-13(19)5-6-14(20)22-15-11(17)8-10(16)9-12(15)18/h5-6,8-9H,2-4,7H2,1H3/b6-5+ |
| InChIKey | KQBJGULELVKICC-AATRIKPKSA-N |
| Mol Weight | 365.64 g/mol |
| Molecular Formula | C15H15Cl3O4 |
| Exact Mass | 364.003592 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jd1L9PFPy38 |
|---|---|
| Name | Fumaric acid, pentyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.003592059 u |
| Formula | C15H15Cl3O4 |
| InChI | InChI=1S/C15H15Cl3O4/c1-2-3-4-7-21-13(19)5-6-14(20)22-15-11(17)8-10(16)9-12(15)18/h5-6,8-9H,2-4,7H2,1H3/b6-5+ |
| InChIKey | KQBJGULELVKICC-AATRIKPKSA-N |
| Molecular Weight | 365.640 g/mol |
| SMILES | C(\C=C\C(OCCCCC)=O)(OC1=C(C=C(C=C1Cl)Cl)Cl)=O |