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Benzoic acid, 4-nitro-, pentyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Benzoic acid, 4-nitro-, pentyl ester
SpectraBase Compound ID 1fpY8pR0mcz
InChI InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3
InChIKey BFKGHSXQYBELBN-UHFFFAOYSA-N
Mol Weight 237.25 g/mol
Molecular Formula C12H15NO4
Exact Mass 237.100108 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AltKGdEZLSX
Name Benzoic acid, 4-nitro-, pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 237.100107963 u
Formula C12H15NO4
InChI InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3
InChIKey BFKGHSXQYBELBN-UHFFFAOYSA-N
Molecular Weight 237.255 g/mol
SMILES C1=CC(C(OCCCCC)=O)=CC=C1N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.921877