| SpectraBase Compound ID | KSW0B3K7bQS |
|---|---|
| InChI | InChI=1S/C9H16O3/c1-3-12-9(11)7-5-4-6-8(2)10/h3-7H2,1-2H3 |
| InChIKey | OUHHAOKXQRZRSY-UHFFFAOYSA-N |
| Mol Weight | 172.22 g/mol |
| Molecular Formula | C9H16O3 |
| Exact Mass | 172.109944 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6jgBhaK0kOh |
|---|---|
| Name | Heptanoic acid, 6-oxo-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.109944372 u |
| Formula | C9H16O3 |
| InChI | InChI=1S/C9H16O3/c1-3-12-9(11)7-5-4-6-8(2)10/h3-7H2,1-2H3 |
| InChIKey | OUHHAOKXQRZRSY-UHFFFAOYSA-N |
| Molecular Weight | 172.224 g/mol |
| SMILES | C(C(OCC)=O)CCCC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.991211 |