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Hexanoic acid, 3,5,5-trimethyl-, 3-methylbut-2-en-1-yl ester

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Hexanoic acid, 3,5,5-trimethyl-, 3-methylbut-2-en-1-yl ester
SpectraBase Compound ID BINJnTF3hSJ
InChI InChI=1S/C14H26O2/c1-11(2)7-8-16-13(15)9-12(3)10-14(4,5)6/h7,12H,8-10H2,1-6H3
InChIKey HVBJKUSOHAZWLX-UHFFFAOYSA-N
Mol Weight 226.36 g/mol
Molecular Formula C14H26O2
Exact Mass 226.19328 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1T9tqDND652
Name Hexanoic acid, 3,5,5-trimethyl-, 3-methylbut-2-en-1-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.193280075 u
Formula C14H26O2
InChI InChI=1S/C14H26O2/c1-11(2)7-8-16-13(15)9-12(3)10-14(4,5)6/h7,12H,8-10H2,1-6H3
InChIKey HVBJKUSOHAZWLX-UHFFFAOYSA-N
Molecular Weight 226.360 g/mol
SMILES C(CC(OCC=C(C)C)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.991439