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Heptanedioic acid, 4,4-diacetyl-, dimethyl ester

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

Heptanedioic acid, 4,4-diacetyl-, dimethyl ester
SpectraBase Compound ID 9b2ooD011li
InChI InChI=1S/C13H20O6/c1-9(14)13(10(2)15,7-5-11(16)18-3)8-6-12(17)19-4/h5-8H2,1-4H3
InChIKey TWNIDYQXIMXRSZ-UHFFFAOYSA-N
Mol Weight 272.3 g/mol
Molecular Formula C13H20O6
Exact Mass 272.125988 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3cq05XsTdXG
Name Heptanedioic acid, 4,4-diacetyl-, dimethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 272.125988358 u
Formula C13H20O6
InChI InChI=1S/C13H20O6/c1-9(14)13(10(2)15,7-5-11(16)18-3)8-6-12(17)19-4/h5-8H2,1-4H3
InChIKey TWNIDYQXIMXRSZ-UHFFFAOYSA-N
Molecular Weight 272.297 g/mol
SMILES C(CCC(=O)OC)(CCC(=O)OC)(C(=O)C)C(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.971553