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4-Methylbenzoic acid, 6-chlorohexyl ester

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4-Methylbenzoic acid, 6-chlorohexyl ester
SpectraBase Compound ID FAh7wl2Nq7D
InChI InChI=1S/C14H19ClO2/c1-12-6-8-13(9-7-12)14(16)17-11-5-3-2-4-10-15/h6-9H,2-5,10-11H2,1H3
InChIKey GDZDULNVQINUPB-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 9qEhg6lkFZk
Name 4-Methylbenzoic acid, 6-chlorohexyl 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/c1-12-6-8-13(9-7-12)14(16)17-11-5-3-2-4-10-15/h6-9H,2-5,10-11H2,1H3
InChIKey GDZDULNVQINUPB-UHFFFAOYSA-N
Molecular Weight 254.757 g/mol
SMILES C(C1=CC=C(C=C1)C)(OCCCCCCCl)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.86161