| SpectraBase Compound ID | A58pPCCxqmv |
|---|---|
| InChI | InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+ |
| InChIKey | AABBHSMFGKYLKE-SNAWJCMRSA-N |
| Mol Weight | 128.17 g/mol |
| Molecular Formula | C7H12O2 |
| Exact Mass | 128.08373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LDYAx7KgLZL |
|---|---|
| Name | Trans-crotonic acid, isopropyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 128.083729624 u |
| Formula | C7H12O2 |
| InChI | InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+ |
| InChIKey | AABBHSMFGKYLKE-SNAWJCMRSA-N |
| SMILES | C\C=C\C(OC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.982001 |