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Hexanoic acid, 3,5,5-trimethyl-, octadecyl ester

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Hexanoic acid, 3,5,5-trimethyl-, octadecyl ester
SpectraBase Compound ID 9TzPQB64uTV
InChI InChI=1S/C27H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(28)23-25(2)24-27(3,4)5/h25H,6-24H2,1-5H3
InChIKey IRPUQPOQLCBARJ-UHFFFAOYSA-N
Mol Weight 410.7 g/mol
Molecular Formula C27H54O2
Exact Mass 410.412381 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BfBw7bYsTXQ
Name Hexanoic acid, 3,5,5-trimethyl-, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.412380977 u
Formula C27H54O2
InChI InChI=1S/C27H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(28)23-25(2)24-27(3,4)5/h25H,6-24H2,1-5H3
InChIKey IRPUQPOQLCBARJ-UHFFFAOYSA-N
Molecular Weight 410.727 g/mol
SMILES C(CC(OCCCCCCCCCCCCCCCCCC)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.893666