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Isophthalic acid, decyl dec-2-yl ester

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

Isophthalic acid, decyl dec-2-yl ester
SpectraBase Compound ID 1DWaNmKnf0d
InChI InChI=1S/C28H46O4/c1-4-6-8-10-12-13-15-17-22-31-27(29)25-20-18-21-26(23-25)28(30)32-24(3)19-16-14-11-9-7-5-2/h18,20-21,23-24H,4-17,19,22H2,1-3H3
InChIKey OAGIOKFWNMFBTP-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID d2A5W2wHcZ
Name Isophthalic acid, decyl dec-2-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-6-8-10-12-13-15-17-22-31-27(29)25-20-18-21-26(23-25)28(30)32-24(3)19-16-14-11-9-7-5-2/h18,20-21,23-24H,4-17,19,22H2,1-3H3
InChIKey OAGIOKFWNMFBTP-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C1=C(C=CC=C1C(OC(C)CCCCCCCC)=O)C(=O)OCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.952939