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Benzoic acid, 4-nitro-, octyl ester

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Benzoic acid, 4-nitro-, octyl ester
SpectraBase Compound ID IyvPMMjqxmJ
InChI InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3
InChIKey WHZYPQVZYYTVFW-UHFFFAOYSA-N
Mol Weight 279.34 g/mol
Molecular Formula C15H21NO4
Exact Mass 279.147058 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Hva47KQN17j
Name Benzoic acid, 4-nitro-, octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 279.147058156 u
Formula C15H21NO4
InChI InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3
InChIKey WHZYPQVZYYTVFW-UHFFFAOYSA-N
Molecular Weight 279.336 g/mol
SMILES C1=CC(C(OCCCCCCCC)=O)=CC=C1N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.894742