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4-Cyanobenzoic acid, octyl ester

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4-Cyanobenzoic acid, octyl ester
SpectraBase Compound ID LuXtz9RNhJa
InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-7-12-19-16(18)15-10-8-14(13-17)9-11-15/h8-11H,2-7,12H2,1H3
InChIKey SKJQGJGHSZPIFH-UHFFFAOYSA-N
Mol Weight 259.35 g/mol
Molecular Formula C16H21NO2
Exact Mass 259.157229 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Jqh2W4tPoA5
Name 4-Cyanobenzoic acid, octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 259.157228918 u
Formula C16H21NO2
InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-7-12-19-16(18)15-10-8-14(13-17)9-11-15/h8-11H,2-7,12H2,1H3
InChIKey SKJQGJGHSZPIFH-UHFFFAOYSA-N
Molecular Weight 259.349 g/mol
SMILES C1=C(C=CC(=C1)C(OCCCCCCCC)=O)C#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.847258