| SpectraBase Compound ID | Boxy0pgmWeS |
|---|---|
| InChI | InChI=1S/C8H12O4/c1-11-8(10)5-6-3-2-4-7(9)12-6/h6H,2-5H2,1H3 |
| InChIKey | YMNCHKAIZFREFP-UHFFFAOYSA-N |
| Mol Weight | 172.18 g/mol |
| Molecular Formula | C8H12O4 |
| Exact Mass | 172.073559 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2MfXtZvAebM |
|---|---|
| Name | 2-Oxotetrahydropyranyl-6-acetic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.073558862 u |
| Formula | C8H12O4 |
| InChI | InChI=1S/C8H12O4/c1-11-8(10)5-6-3-2-4-7(9)12-6/h6H,2-5H2,1H3 |
| InChIKey | YMNCHKAIZFREFP-UHFFFAOYSA-N |
| Molecular Weight | 172.180 g/mol |
| SMILES | C1C(OC(CC1)CC(OC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.889788 |