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Hexanoic acid, 3,5,5-trimethyl-, tridec-4-yl ester

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Hexanoic acid, 3,5,5-trimethyl-, tridec-4-yl ester
SpectraBase Compound ID KiAj40YMKEj
InChI InChI=1S/C22H44O2/c1-7-9-10-11-12-13-14-16-20(15-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3
InChIKey QBKSBOCGHVNVRA-UHFFFAOYSA-N
Mol Weight 340.6 g/mol
Molecular Formula C22H44O2
Exact Mass 340.334131 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8c9UDAQvpzb
Name Hexanoic acid, 3,5,5-trimethyl-, tridec-4-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 340.334130655 u
Formula C22H44O2
InChI InChI=1S/C22H44O2/c1-7-9-10-11-12-13-14-16-20(15-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3
InChIKey QBKSBOCGHVNVRA-UHFFFAOYSA-N
Molecular Weight 340.592 g/mol
SMILES C(CC(OC(CCCCCCCCC)CCC)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.957071