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Isophthalic acid, 3-methylbut-2-en-1-yl propyl ester

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

Isophthalic acid, 3-methylbut-2-en-1-yl propyl ester
SpectraBase Compound ID A1iqOXEx0uI
InChI InChI=1S/C16H20O4/c1-4-9-19-15(17)13-6-5-7-14(11-13)16(18)20-10-8-12(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKey JHRQSLHFZANJKR-UHFFFAOYSA-N
Mol Weight 276.33 g/mol
Molecular Formula C16H20O4
Exact Mass 276.136159 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BuK5eeOUeey
Name Isophthalic acid, 3-methylbut-2-en-1-yl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 276.136159120 u
Formula C16H20O4
InChI InChI=1S/C16H20O4/c1-4-9-19-15(17)13-6-5-7-14(11-13)16(18)20-10-8-12(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKey JHRQSLHFZANJKR-UHFFFAOYSA-N
SMILES CCCOC(C=1C=C(C(OCC=C(C)C)=O)C=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.828103