| SpectraBase Compound ID | 8J0qLkarSsT |
|---|---|
| InChI | InChI=1S/C16H19ClO4/c1-3-5-12(2)11-20-15(18)8-9-16(19)21-14-7-4-6-13(17)10-14/h4,6-10,12H,3,5,11H2,1-2H3/b9-8+ |
| InChIKey | VDTRQVUSILCRFS-CMDGGOBGSA-N |
| Mol Weight | 310.78 g/mol |
| Molecular Formula | C16H19ClO4 |
| Exact Mass | 310.097187 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9bBJY7T5iEh |
|---|---|
| Name | Fumaric acid, 2-methylpentyl 3-chlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 310.097186788 u |
| Formula | C16H19ClO4 |
| InChI | InChI=1S/C16H19ClO4/c1-3-5-12(2)11-20-15(18)8-9-16(19)21-14-7-4-6-13(17)10-14/h4,6-10,12H,3,5,11H2,1-2H3/b9-8+ |
| InChIKey | VDTRQVUSILCRFS-CMDGGOBGSA-N |
| Molecular Weight | 310.777 g/mol |
| SMILES | C(\C=C\C(OC1=CC(=CC=C1)Cl)=O)(OCC(C)CCC)=O |