| SpectraBase Compound ID | CgpHEtXDZ5G |
|---|---|
| InChI | InChI=1S/C8H14O3/c1-4-8(3,6-9)7(10)11-5-2/h6H,4-5H2,1-3H3 |
| InChIKey | XSZYMRYDYCFZPH-UHFFFAOYSA-N |
| Mol Weight | 158.2 g/mol |
| Molecular Formula | C8H14O3 |
| Exact Mass | 158.094294 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BghWYT3URJ9 |
|---|---|
| Name | Butanoic acid, 2-formyl-2-methyl-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.094294308 u |
| Formula | C8H14O3 |
| InChI | InChI=1S/C8H14O3/c1-4-8(3,6-9)7(10)11-5-2/h6H,4-5H2,1-3H3 |
| InChIKey | XSZYMRYDYCFZPH-UHFFFAOYSA-N |
| Molecular Weight | 158.197 g/mol |
| SMILES | CCC(C=O)(C)C(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.983263 |