| SpectraBase Compound ID | 7aPIoYizM2o |
|---|---|
| InChI | InChI=1S/C8H12O4/c1-4-12-8(10)6(2)5-7(9)11-3/h5H,4H2,1-3H3/b6-5+ |
| InChIKey | KBBZAZQSDNZZRC-AATRIKPKSA-N |
| Mol Weight | 172.18 g/mol |
| Molecular Formula | C8H12O4 |
| Exact Mass | 172.073559 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | GCnRnYaaFlX |
|---|---|
| Name | 2-Butenedioic acid, 2-methyl-, 1-ethyl 4-methyl ester, (E)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.073558862 u |
| Formula | C8H12O4 |
| InChI | InChI=1S/C8H12O4/c1-4-12-8(10)6(2)5-7(9)11-3/h5H,4H2,1-3H3/b6-5+ |
| InChIKey | KBBZAZQSDNZZRC-AATRIKPKSA-N |
| Molecular Weight | 172.180 g/mol |
| SMILES | C(\C=C\(C(=O)OCC)C)(=O)OC |