| SpectraBase Compound ID | AqVfiHvxfBz |
|---|---|
| InChI | InChI=1S/C8H14O3/c1-3-4-7(9)5-6-8(10)11-2/h3-6H2,1-2H3 |
| InChIKey | KSMSPPXRMSLFKO-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 | 67Yz3Polars |
|---|---|
| Name | Heptanoic acid, 4-oxo-, methyl 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/c1-3-4-7(9)5-6-8(10)11-2/h3-6H2,1-2H3 |
| InChIKey | KSMSPPXRMSLFKO-UHFFFAOYSA-N |
| Molecular Weight | 158.197 g/mol |
| SMILES | C(CC(OC)=O)C(CCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.985145 |