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Dimethylmalonic acid, heptadecyl isobutyl ester

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Dimethylmalonic acid, heptadecyl isobutyl ester
SpectraBase Compound ID 8lpYcoJCCOq
InChI InChI=1S/C26H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(27)26(4,5)25(28)30-22-23(2)3/h23H,6-22H2,1-5H3
InChIKey ZOAKFKPVYYTURM-UHFFFAOYSA-N
Mol Weight 426.7 g/mol
Molecular Formula C26H50O4
Exact Mass 426.37091 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Ku5ycrs5fYy
Name Dimethylmalonic acid, heptadecyl isobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.370910086 u
Formula C26H50O4
InChI InChI=1S/C26H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(27)26(4,5)25(28)30-22-23(2)3/h23H,6-22H2,1-5H3
InChIKey ZOAKFKPVYYTURM-UHFFFAOYSA-N
Molecular Weight 426.682 g/mol
SMILES CCCCCCCCCCCCCCCCCOC(C(C(=O)OCC(C)C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932152