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Isophthalic acid, 2-pentyl propyl ester

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

Isophthalic acid, 2-pentyl propyl ester
SpectraBase Compound ID HsUPP1EBJOC
InChI InChI=1S/C16H22O4/c1-4-7-12(3)20-16(18)14-9-6-8-13(11-14)15(17)19-10-5-2/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKey WUDCHCXBJQQSKZ-UHFFFAOYSA-N
Mol Weight 278.35 g/mol
Molecular Formula C16H22O4
Exact Mass 278.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CV67dTILfWU
Name Isophthalic acid, 2-pentyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 278.151809184 u
Formula C16H22O4
InChI InChI=1S/C16H22O4/c1-4-7-12(3)20-16(18)14-9-6-8-13(11-14)15(17)19-10-5-2/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKey WUDCHCXBJQQSKZ-UHFFFAOYSA-N
Molecular Weight 278.348 g/mol
SMILES C(OC(C1=CC(C(OCCC)=O)=CC=C1)=O)(CCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.927801