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Malonic acid, 2,4-dimethylpent-3-yl octadecyl ester

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

Malonic acid, 2,4-dimethylpent-3-yl octadecyl ester
SpectraBase Compound ID 9r9BoEXBWg2
InChI InChI=1S/C28H54O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-26(29)23-27(30)32-28(24(2)3)25(4)5/h24-25,28H,6-23H2,1-5H3
InChIKey HRNPHWZEAGUFIY-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 DDvmdOF3euD
Name Malonic acid, 2,4-dimethylpent-3-yl octadecyl 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/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-26(29)23-27(30)32-28(24(2)3)25(4)5/h24-25,28H,6-23H2,1-5H3
InChIKey HRNPHWZEAGUFIY-UHFFFAOYSA-N
Molecular Weight 454.736 g/mol
SMILES C(C(OC(C(C)C)C(C)C)=O)C(OCCCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.84115