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Dimethylmalonic acid, 3-methylbutyl octadecyl ester

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Dimethylmalonic acid, 3-methylbutyl octadecyl ester
SpectraBase Compound ID D6AkdjXTlPK
InChI InChI=1S/C28H54O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(4,5)27(30)32-24-22-25(2)3/h25H,6-24H2,1-5H3
InChIKey PFILMFPPWDHVOV-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 3cEispxahcz
Name Dimethylmalonic acid, 3-methylbutyl 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/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(4,5)27(30)32-24-22-25(2)3/h25H,6-24H2,1-5H3
InChIKey PFILMFPPWDHVOV-UHFFFAOYSA-N
Molecular Weight 454.736 g/mol
SMILES CC(CCOC(=O)C(C)(C)C(OCCCCCCCCCCCCCCCCCC)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.938592