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2-Acetyl-2-bromo-4-pentenoic acid ethyl ester
SpectraBase Compound ID 3k0m4sKuDe
InChI InChI=1S/C9H13BrO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3
InChIKey XNVWOKKZZGZDQR-UHFFFAOYSA-N
Mol Weight 249.1 g/mol
Molecular Formula C9H13BrO3
Exact Mass 248.004807 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID I0Nez6TVVzx
Name 2-Acetyl-2-bromo-4-pentenoic acid ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 248.004807276 u
Formula C9H13BrO3
InChI InChI=1S/C9H13BrO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3
InChIKey XNVWOKKZZGZDQR-UHFFFAOYSA-N
Molecular Weight 249.104 g/mol
SMILES C(C(=O)OCC)(C(=O)C)(Br)CC=C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.833531