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Isovanillic acid, o-(N-propyloxycarbonyl)-

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Isovanillic acid, o-(N-propyloxycarbonyl)-
SpectraBase Compound ID 2yEPOeukA3A
InChI InChI=1S/C12H14O6/c1-3-6-17-12(15)18-10-7-8(11(13)14)4-5-9(10)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKey OBFFIMDFPLMXDE-UHFFFAOYSA-N
Mol Weight 254.24 g/mol
Molecular Formula C12H14O6
Exact Mass 254.079038 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LKntI1EiNyT
Name Isovanillic acid, o-(N-propyloxycarbonyl)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 254.079038165 u
Formula C12H14O6
InChI InChI=1S/C12H14O6/c1-3-6-17-12(15)18-10-7-8(11(13)14)4-5-9(10)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKey OBFFIMDFPLMXDE-UHFFFAOYSA-N
Molecular Weight 254.238 g/mol
SMILES C(C1=CC=C(C(=C1)OC(OCCC)=O)OC)(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.951444