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Isophthalic acid, hexyl 3-pentyl ester

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

Isophthalic acid, hexyl 3-pentyl ester
SpectraBase Compound ID GfVWyP4hgaU
InChI InChI=1S/C19H28O4/c1-4-7-8-9-13-22-18(20)15-11-10-12-16(14-15)19(21)23-17(5-2)6-3/h10-12,14,17H,4-9,13H2,1-3H3
InChIKey BJHZWUONZWVNFN-UHFFFAOYSA-N
Mol Weight 320.43 g/mol
Molecular Formula C19H28O4
Exact Mass 320.198759 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6BTs5U66TT7
Name Isophthalic acid, hexyl 3-pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.198759378 u
Formula C19H28O4
InChI InChI=1S/C19H28O4/c1-4-7-8-9-13-22-18(20)15-11-10-12-16(14-15)19(21)23-17(5-2)6-3/h10-12,14,17H,4-9,13H2,1-3H3
InChIKey BJHZWUONZWVNFN-UHFFFAOYSA-N
Molecular Weight 320.429 g/mol
SMILES CCCCCCOC(C1=CC(=CC=C1)C(OC(CC)CC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.893453