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

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Hexanoic acid, 3,5,5-trimethyl-, pentyl ester
SpectraBase Compound ID 6UWqO11qPCA
InChI InChI=1S/C14H28O2/c1-6-7-8-9-16-13(15)10-12(2)11-14(3,4)5/h12H,6-11H2,1-5H3
InChIKey IOCHFKDIFYSUKT-UHFFFAOYSA-N
Mol Weight 228.38 g/mol
Molecular Formula C14H28O2
Exact Mass 228.20893 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G2SbWbJcVFd
Name Hexanoic acid, 3,5,5-trimethyl-, pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 228.208930140 u
Formula C14H28O2
InChI InChI=1S/C14H28O2/c1-6-7-8-9-16-13(15)10-12(2)11-14(3,4)5/h12H,6-11H2,1-5H3
InChIKey IOCHFKDIFYSUKT-UHFFFAOYSA-N
Molecular Weight 228.376 g/mol
SMILES C(CC(OCCCCC)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.949654