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Benzenepropanoic acid, 2-pentyl ester

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Benzenepropanoic acid, 2-pentyl ester
SpectraBase Compound ID 57qREvae0k3
InChI InChI=1S/C14H20O2/c1-3-7-12(2)16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3
InChIKey DOJIFROFPFMYCJ-UHFFFAOYSA-N
Mol Weight 220.31 g/mol
Molecular Formula C14H20O2
Exact Mass 220.14633 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2aoqNVKtqbk
Name Benzenepropanoic acid, 2-pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 220.146329882 u
Formula C14H20O2
InChI InChI=1S/C14H20O2/c1-3-7-12(2)16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3
InChIKey DOJIFROFPFMYCJ-UHFFFAOYSA-N
Molecular Weight 220.312 g/mol
SMILES C1=CC(CCC(=O)OC(CCC)C)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.956306