| SpectraBase Compound ID | GTRC2vkV1Sp |
|---|---|
| InChI | InChI=1S/C18H31ClO4/c1-16(2)10-9-15-23-18(21)12-11-17(20)22-14-8-6-4-3-5-7-13-19/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+ |
| InChIKey | NBCAIVJHQAZWID-VAWYXSNFSA-N |
| Mol Weight | 346.9 g/mol |
| Molecular Formula | C18H31ClO4 |
| Exact Mass | 346.191087 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6XvkplgSyiE |
|---|---|
| Name | Fumaric acid, 8-chlorooctyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.191087174 u |
| Formula | C18H31ClO4 |
| InChI | InChI=1S/C18H31ClO4/c1-16(2)10-9-15-23-18(21)12-11-17(20)22-14-8-6-4-3-5-7-13-19/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+ |
| InChIKey | NBCAIVJHQAZWID-VAWYXSNFSA-N |
| Molecular Weight | 346.895 g/mol |
| SMILES | C(\C=C\C(OCCCC(C)C)=O)(OCCCCCCCCCl)=O |