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Dimethylmalonic acid, hexadecyl isohexyl ester

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Dimethylmalonic acid, hexadecyl isohexyl ester
SpectraBase Compound ID 4UJQ1YWcfik
InChI InChI=1S/C27H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(28)27(4,5)26(29)31-23-20-21-24(2)3/h24H,6-23H2,1-5H3
InChIKey GGPXTOLHYAPVLH-UHFFFAOYSA-N
Mol Weight 440.7 g/mol
Molecular Formula C27H52O4
Exact Mass 440.38656 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FTxKAfdHM88
Name Dimethylmalonic acid, hexadecyl isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 440.386560150 u
Formula C27H52O4
InChI InChI=1S/C27H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(28)27(4,5)26(29)31-23-20-21-24(2)3/h24H,6-23H2,1-5H3
InChIKey GGPXTOLHYAPVLH-UHFFFAOYSA-N
Molecular Weight 440.709 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C(C(=O)OCCCC(C)C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.874228