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Heptanoic acid, 3-(1,1-dimethylethyl)-6,6-dimethyl-2,5-dioxo-, methyl ester
SpectraBase Compound ID AaT2XzRJJtN
InChI InChI=1S/C14H24O4/c1-13(2,3)9(11(16)12(17)18-7)8-10(15)14(4,5)6/h9H,8H2,1-7H3
InChIKey VDJRYHPAEDLFDP-UHFFFAOYSA-N
Mol Weight 256.34 g/mol
Molecular Formula C14H24O4
Exact Mass 256.167459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EdmXIEBerIN
Name Heptanoic acid, 3-(1,1-dimethylethyl)-6,6-dimethyl-2,5-dioxo-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 256.167459249 u
Formula C14H24O4
InChI InChI=1S/C14H24O4/c1-13(2,3)9(11(16)12(17)18-7)8-10(15)14(4,5)6/h9H,8H2,1-7H3
InChIKey VDJRYHPAEDLFDP-UHFFFAOYSA-N
Molecular Weight 256.342 g/mol
SMILES C(C(CC(C(C)(C)C)=O)C(C)(C)C)(C(=O)OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.941297