Debug Info

object
{15}
_id
:
L6pUOfdPTZ7
spectrumID
:
L6pUOfdPTZ7
cost
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1
specType
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512
xnmrNucleus
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0
dbLocation
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VPSS1X:84955:1
hasStructureAssignments
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false
properties
{10}
analyticalTechnique
:
Vapor Phase IR
analyticalTechniqueLongName
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Vapor Phase (Gas) Infrared Spectrum
isFullSpectrum
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true
spectralOutlier
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false
compound
{10}
lastUpdated
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1735074081058
isDeprecated
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false

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(S)-Ethyl 2-hydroxy-2-methyl-3-oxobutanoate
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
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Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L6pUOfdPTZ7
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
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