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Dimethylmalonic acid, 2-ethylhexyl pentadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Dimethylmalonic acid, 2-ethylhexyl pentadecyl ester
SpectraBase Compound ID KT1ANf3TtdO
InChI InChI=1S/C28H54O4/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(4,5)27(30)32-24-25(8-3)22-10-7-2/h25H,6-24H2,1-5H3
InChIKey GAEOLIXBYBRFFO-UHFFFAOYSA-N
Mol Weight 454.7 g/mol
Molecular Formula C28H54O4
Exact Mass 454.40221 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L08KOCbe4b1
Name Dimethylmalonic acid, 2-ethylhexyl pentadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 454.402210215 u
Formula C28H54O4
InChI InChI=1S/C28H54O4/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(4,5)27(30)32-24-25(8-3)22-10-7-2/h25H,6-24H2,1-5H3
InChIKey GAEOLIXBYBRFFO-UHFFFAOYSA-N
Molecular Weight 454.736 g/mol
SMILES CCCCCCCCCCCCCCCOC(C(C(=O)OCC(CCCC)CC)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.87289