| SpectraBase Compound ID | CvqQBq6DMil |
|---|---|
| InChI | InChI=1S/C9H12O3/c1-2-11-9(10)8-6-4-3-5-7-12-8/h5-7H,2-4H2,1H3 |
| InChIKey | JPTVCSARORVXDW-UHFFFAOYSA-N |
| Mol Weight | 168.19 g/mol |
| Molecular Formula | C9H12O3 |
| Exact Mass | 168.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | G8NxSVGwIhb |
|---|---|
| Name | 2-Oxepincarboxylic acid, 4,5-dihydro-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 168.078644243 u |
| Formula | C9H12O3 |
| InChI | InChI=1S/C9H12O3/c1-2-11-9(10)8-6-4-3-5-7-12-8/h5-7H,2-4H2,1H3 |
| InChIKey | JPTVCSARORVXDW-UHFFFAOYSA-N |
| Molecular Weight | 168.192 g/mol |
| SMILES | C=1(C(=O)OCC)OC=CCCC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.860662 |