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4-Chlorobenzoic acid, heptyl ester

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4-Chlorobenzoic acid, heptyl ester
SpectraBase Compound ID Aqif6yrNqSl
InChI InChI=1S/C14H19ClO2/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10H,2-6,11H2,1H3
InChIKey ZGRCQXNQOQBZGF-UHFFFAOYSA-N
Mol Weight 254.76 g/mol
Molecular Formula C14H19ClO2
Exact Mass 254.107358 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ABMSu6Fif8V
Name 4-Chlorobenzoic acid, heptyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 254.107357550 u
Formula C14H19ClO2
InChI InChI=1S/C14H19ClO2/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10H,2-6,11H2,1H3
InChIKey ZGRCQXNQOQBZGF-UHFFFAOYSA-N
Molecular Weight 254.757 g/mol
SMILES CCCCCCCOC(=O)C=1C=CC(Cl)=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.896777