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Butyric acid, 2-methyl-, hexadecyl ester

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Butyric acid, 2-methyl-, hexadecyl ester
SpectraBase Compound ID Is92cnVopVI
InChI InChI=1S/C21H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22)20(3)5-2/h20H,4-19H2,1-3H3
InChIKey WDBNFLCQPANHKC-UHFFFAOYSA-N
Mol Weight 326.6 g/mol
Molecular Formula C21H42O2
Exact Mass 326.318481 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2QvRbCuhC2x
Name Butyric acid, 2-methyl-, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.318480590 u
Formula C21H42O2
InChI InChI=1S/C21H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22)20(3)5-2/h20H,4-19H2,1-3H3
InChIKey WDBNFLCQPANHKC-UHFFFAOYSA-N
Molecular Weight 326.565 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCC)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.933138