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Hexanoic acid, 3,5,5-trimethyl-, tetradec-6-yl ester

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Hexanoic acid, 3,5,5-trimethyl-, tetradec-6-yl ester
SpectraBase Compound ID Kutcsd4hu9t
InChI InChI=1S/C23H46O2/c1-7-9-11-12-13-15-17-21(16-14-10-8-2)25-22(24)18-20(3)19-23(4,5)6/h20-21H,7-19H2,1-6H3
InChIKey LEMHGOXBZSTTES-UHFFFAOYSA-N
Mol Weight 354.6 g/mol
Molecular Formula C23H46O2
Exact Mass 354.349781 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FgVg13YkoKA
Name Hexanoic acid, 3,5,5-trimethyl-, tetradec-6-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.349780719 u
Formula C23H46O2
InChI InChI=1S/C23H46O2/c1-7-9-11-12-13-15-17-21(16-14-10-8-2)25-22(24)18-20(3)19-23(4,5)6/h20-21H,7-19H2,1-6H3
InChIKey LEMHGOXBZSTTES-UHFFFAOYSA-N
Molecular Weight 354.619 g/mol
SMILES C(CC(OC(CCCCCCCC)CCCCC)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.94708