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5-Methyl-2-(4-nitro-phenyl)-[1,3]dioxane-5-carboxylic acid

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 MS (GC)

5-Methyl-2-(4-nitro-phenyl)-[1,3]dioxane-5-carboxylic acid
SpectraBase Compound ID 9PMNuDs9LcE
InChI InChI=1S/C12H13NO6/c1-12(11(14)15)6-18-10(19-7-12)8-2-4-9(5-3-8)13(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKey RHBFUMRYUOSFNM-UHFFFAOYSA-N
Mol Weight 267.24 g/mol
Molecular Formula C12H13NO6
Exact Mass 267.074287 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6qHXsDHKrhw
Name 5-Methyl-2-(4-nitro-phenyl)-[1,3]dioxane-5-carboxylic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 267.074287137 u
Formula C12H13NO6
InChI InChI=1S/C12H13NO6/c1-12(11(14)15)6-18-10(19-7-12)8-2-4-9(5-3-8)13(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKey RHBFUMRYUOSFNM-UHFFFAOYSA-N
Molecular Weight 267.237 g/mol
SMILES CC1(COC(C2=CC=C(N(=O)=O)C=C2)OC1)C(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.867063