| SpectraBase Compound ID | DfWfXHxYWEA |
|---|---|
| InChI | InChI=1S/C6H12O4/c1-5(9)10-6(4-8)2-3-7/h6-8H,2-4H2,1H3 |
| InChIKey | SDDGXTZPTOYNOA-UHFFFAOYSA-N |
| Mol Weight | 148.16 g/mol |
| Molecular Formula | C6H12O4 |
| Exact Mass | 148.073559 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3VrcpaXyr99 |
|---|---|
| Name | (S)-(-)-1,2,4-butanetriol, 2-acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 148.073558862 u |
| Formula | C6H12O4 |
| InChI | InChI=1S/C6H12O4/c1-5(9)10-6(4-8)2-3-7/h6-8H,2-4H2,1H3 |
| InChIKey | SDDGXTZPTOYNOA-UHFFFAOYSA-N |
| SMILES | C(O)C(CCO)OC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.937076 |