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4-Nitrobenzoic acid, hexyl ester

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4-Nitrobenzoic acid, hexyl ester
SpectraBase Compound ID 2vHAcljH4d8
InChI InChI=1S/C13H17NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h6-9H,2-5,10H2,1H3
InChIKey OFWOUNKHYXUEPI-UHFFFAOYSA-N
Mol Weight 251.28 g/mol
Molecular Formula C13H17NO4
Exact Mass 251.115758 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BBFxWkUXE0i
Name 4-Nitrobenzoic acid, hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 251.115758027 u
Formula C13H17NO4
InChI InChI=1S/C13H17NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h6-9H,2-5,10H2,1H3
InChIKey OFWOUNKHYXUEPI-UHFFFAOYSA-N
Molecular Weight 251.282 g/mol
SMILES C1=CC(C(=O)OCCCCCC)=CC=C1N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.918031