| SpectraBase Compound ID | 21sZgXbHEaB |
|---|---|
| InChI | InChI=1S/C13H21ClO4/c1-2-3-4-5-6-10-17-12(15)7-8-13(16)18-11-9-14/h7-8H,2-6,9-11H2,1H3/b8-7+ |
| InChIKey | NPDUNWNJDAIAMA-BQYQJAHWSA-N |
| Mol Weight | 276.76 g/mol |
| Molecular Formula | C13H21ClO4 |
| Exact Mass | 276.112837 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HoHJv4NGHnf |
|---|---|
| Name | Fumaric acid, 2-chloroethyl heptyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 276.112836852 u |
| Formula | C13H21ClO4 |
| InChI | InChI=1S/C13H21ClO4/c1-2-3-4-5-6-10-17-12(15)7-8-13(16)18-11-9-14/h7-8H,2-6,9-11H2,1H3/b8-7+ |
| InChIKey | NPDUNWNJDAIAMA-BQYQJAHWSA-N |
| SMILES | CCCCCCCOC(\C=C\C(OCCCl)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.875252 |