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SpectraBase Compound ID | 3Niqsotjr5d |
---|---|
InChI | InChI=1S/C7H12O4/c1-4-11-6(9)7(3,10)5(2)8/h10H,4H2,1-3H3/t7-/m0/s1 |
InChIKey | WRZDWHWHFIFBOC-ZETCQYMHSA-N |
Mol Weight | 160.17 g/mol |
Molecular Formula | C7H12O4 |
Exact Mass | 160.073559 g/mol |
SpectraBase Spectrum ID | L6pUOfdPTZ7 |
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Name | (S)-Ethyl 2-hydroxy-2-methyl-3-oxobutanoate |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 160.073558862 u |
Formula | C7H12O4 |
InChI | InChI=1S/C7H12O4/c1-4-11-6(9)7(3,10)5(2)8/h10H,4H2,1-3H3/t7-/m0/s1 |
InChIKey | WRZDWHWHFIFBOC-ZETCQYMHSA-N |
Molecular Weight | 160.169 g/mol |
SMILES | [C@](C(OCC)=O)(C)(C(=O)C)O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.962395 |