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Isophthalic acid, 2-methylbutyl propyl ester
SpectraBase Compound ID 9a9MjxSqCvn
InChI InChI=1S/C16H22O4/c1-4-9-19-15(17)13-7-6-8-14(10-13)16(18)20-11-12(3)5-2/h6-8,10,12H,4-5,9,11H2,1-3H3
InChIKey QJWYYIIJFROSKG-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 BA90LoBeiYg
Name Isophthalic acid, 2-methylbutyl 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/c1-4-9-19-15(17)13-7-6-8-14(10-13)16(18)20-11-12(3)5-2/h6-8,10,12H,4-5,9,11H2,1-3H3
InChIKey QJWYYIIJFROSKG-UHFFFAOYSA-N
Molecular Weight 278.348 g/mol
SMILES CCCOC(C=1C=C(C(OCC(CC)C)=O)C=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906783