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Benzenepropanoic acid, octyl ester

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Benzenepropanoic acid, octyl ester
SpectraBase Compound ID GS2BvnCqofL
InChI InChI=1S/C17H26O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKey RZAWJJGKGPTNFC-UHFFFAOYSA-N
Mol Weight 262.39 g/mol
Molecular Formula C17H26O2
Exact Mass 262.19328 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G8Qx8966SyF
Name Benzenepropanoic acid, octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 262.193280075 u
Formula C17H26O2
InChI InChI=1S/C17H26O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKey RZAWJJGKGPTNFC-UHFFFAOYSA-N
Molecular Weight 262.393 g/mol
SMILES C1=CC(CCC(OCCCCCCCC)=O)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.960091