| SpectraBase Compound ID | 6zTC9EBVA4c |
|---|---|
| InChI | InChI=1S/C17H22O5/c1-4-5-12-20-16(18)10-11-17(19)22-15-9-7-6-8-14(15)21-13(2)3/h6-11,13H,4-5,12H2,1-3H3/b11-10+ |
| InChIKey | PTHGXQGYRWJBFN-ZHACJKMWSA-N |
| Mol Weight | 306.36 g/mol |
| Molecular Formula | C17H22O5 |
| Exact Mass | 306.146724 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I0doulB0ntW |
|---|---|
| Name | Fumaric acid, butyl 2-isopropoxyphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.146723803 u |
| Formula | C17H22O5 |
| InChI | InChI=1S/C17H22O5/c1-4-5-12-20-16(18)10-11-17(19)22-15-9-7-6-8-14(15)21-13(2)3/h6-11,13H,4-5,12H2,1-3H3/b11-10+ |
| InChIKey | PTHGXQGYRWJBFN-ZHACJKMWSA-N |
| Molecular Weight | 306.358 g/mol |
| SMILES | CCCCOC(\C=C\C(OC1=C(C=CC=C1)OC(C)C)=O)=O |