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Dimethylmalonic acid, hexadecyl isobutyl ester

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

Dimethylmalonic acid, hexadecyl isobutyl ester
SpectraBase Compound ID 45A8xS61Ctf
InChI InChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(26)25(4,5)24(27)29-21-22(2)3/h22H,6-21H2,1-5H3
InChIKey HUBXLVVAAPFXHH-UHFFFAOYSA-N
Mol Weight 412.7 g/mol
Molecular Formula C25H48O4
Exact Mass 412.35526 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID C2hTG3XE242
Name Dimethylmalonic acid, hexadecyl isobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 412.355260022 u
Formula C25H48O4
InChI InChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(26)25(4,5)24(27)29-21-22(2)3/h22H,6-21H2,1-5H3
InChIKey HUBXLVVAAPFXHH-UHFFFAOYSA-N
Molecular Weight 412.655 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C(C(=O)OCC(C)C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906065