| SpectraBase Compound ID | DeJnwNW5Hy7 |
|---|---|
| InChI | InChI=1S/C8H12O4/c1-6(9)12-8(2)3-4-11-7(10)5-8/h3-5H2,1-2H3 |
| InChIKey | UISGYVLMJZLIIC-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 | HQOWFCFdWUq |
|---|---|
| Name | Acetic acid, 4-methyl-2-oxotetrahydropyran-4-yl 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/c1-6(9)12-8(2)3-4-11-7(10)5-8/h3-5H2,1-2H3 |
| InChIKey | UISGYVLMJZLIIC-UHFFFAOYSA-N |
| Molecular Weight | 172.180 g/mol |
| SMILES | C1(OCCC(C1)(C)OC(=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.988537 |