| SpectraBase Compound ID | 3gsslasyFdz |
|---|---|
| InChI | InChI=1S/C8H12O4/c1-6(8(10)12-3)4-5-7(9)11-2/h4H,5H2,1-3H3/b6-4+ |
| InChIKey | NMQOICPWQBMMFF-GQCTYLIASA-N |
| Mol Weight | 172.18 g/mol |
| Molecular Formula | C8H12O4 |
| Exact Mass | 172.073559 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BNGSnt4lPaO |
|---|---|
| Name | 2-Pentenedioic acid, 2-methyl-, dimethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.073558862 u |
| Formula | C8H12O4 |
| InChI | InChI=1S/C8H12O4/c1-6(8(10)12-3)4-5-7(9)11-2/h4H,5H2,1-3H3/b6-4+ |
| InChIKey | NMQOICPWQBMMFF-GQCTYLIASA-N |
| Molecular Weight | 172.180 g/mol |
| SMILES | C(=O)(OC)\C(=C\CC(=O)OC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.982687 |