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3-Methyl-4-(methoxycarbonyl)hexa-2,4-dienoic acid

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3-Methyl-4-(methoxycarbonyl)hexa-2,4-dienoic acid
SpectraBase Compound ID Ehwe08lThj5
InChI InChI=1S/C9H12O4/c1-4-7(9(12)13-3)6(2)5-8(10)11/h4-5H,1-3H3,(H,10,11)/b6-5+,7-4+
InChIKey DOFMZLDFBSVNKY-HVUXDCMCSA-N
Mol Weight 184.19 g/mol
Molecular Formula C9H12O4
Exact Mass 184.073559 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID I6xcMjEJHu6
Name 3-Methyl-4-(methoxycarbonyl)hexa-2,4-dienoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 184.073558862 u
Formula C9H12O4
InChI InChI=1S/C9H12O4/c1-4-7(9(12)13-3)6(2)5-8(10)11/h4-5H,1-3H3,(H,10,11)/b6-5+,7-4+
InChIKey DOFMZLDFBSVNKY-HVUXDCMCSA-N
Molecular Weight 184.191 g/mol
SMILES C(\C=C\(\C(C(OC)=O)=C/C)C)(O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.98886