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Hexanoic acid, 3,5,5-trimethyl-, hex-4-yn-3-yl ester

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Hexanoic acid, 3,5,5-trimethyl-, hex-4-yn-3-yl ester
SpectraBase Compound ID LPlyVacLK7u
InChI InChI=1S/C15H26O2/c1-7-9-13(8-2)17-14(16)10-12(3)11-15(4,5)6/h12-13H,8,10-11H2,1-6H3
InChIKey PMXBDMXRFMGOQD-UHFFFAOYSA-N
Mol Weight 238.37 g/mol
Molecular Formula C15H26O2
Exact Mass 238.19328 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 13I2s7QGsz
Name Hexanoic acid, 3,5,5-trimethyl-, hex-4-yn-3-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 238.193280075 u
Formula C15H26O2
InChI InChI=1S/C15H26O2/c1-7-9-13(8-2)17-14(16)10-12(3)11-15(4,5)6/h12-13H,8,10-11H2,1-6H3
InChIKey PMXBDMXRFMGOQD-UHFFFAOYSA-N
Molecular Weight 238.371 g/mol
SMILES C(CC(OC(CC)C#CC)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.986483