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Isophthalic acid, 2-octyl propyl ester

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

Isophthalic acid, 2-octyl propyl ester
SpectraBase Compound ID 6iZDdUJSdp2
InChI InChI=1S/C19H28O4/c1-4-6-7-8-10-15(3)23-19(21)17-12-9-11-16(14-17)18(20)22-13-5-2/h9,11-12,14-15H,4-8,10,13H2,1-3H3
InChIKey CKOXMQIJJQMWAV-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 HzABulKQH0K
Name Isophthalic acid, 2-octyl propyl 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/c1-4-6-7-8-10-15(3)23-19(21)17-12-9-11-16(14-17)18(20)22-13-5-2/h9,11-12,14-15H,4-8,10,13H2,1-3H3
InChIKey CKOXMQIJJQMWAV-UHFFFAOYSA-N
Molecular Weight 320.429 g/mol
SMILES C(OC(C1=CC(=CC=C1)C(OCCC)=O)=O)(CCCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.960812