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2-Hexa-2,4-dienylmalonic acid, dimethyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 5 MS (GC)

2-Hexa-2,4-dienylmalonic acid, dimethyl ester
SpectraBase Compound ID AwiE70m8wS2
InChI InChI=1S/C11H16O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKey KVEJYYJLVIKZTP-YTXTXJHMSA-N
Mol Weight 212.24 g/mol
Molecular Formula C11H16O4
Exact Mass 212.104859 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5WvQ8S9NSSf
Name 2-Hexa-2,4-dienylmalonic acid, dimethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 212.104858991 u
Formula C11H16O4
InChI InChI=1S/C11H16O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKey KVEJYYJLVIKZTP-YTXTXJHMSA-N
Molecular Weight 212.245 g/mol
SMILES C(=O)(OC)C(C\C=C\C=C\C)C(OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.973818