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Isophthalic acid, allyl propyl ester

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

Isophthalic acid, allyl propyl ester
SpectraBase Compound ID BAIPlQwqOHB
InChI InChI=1S/C14H16O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3,5-7,10H,1,4,8-9H2,2H3
InChIKey CWDPQAQBEBUUHL-UHFFFAOYSA-N
Mol Weight 248.28 g/mol
Molecular Formula C14H16O4
Exact Mass 248.104859 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AVO8EBYXVze
Name Isophthalic acid, allyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 248.104858991 u
Formula C14H16O4
InChI InChI=1S/C14H16O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3,5-7,10H,1,4,8-9H2,2H3
InChIKey CWDPQAQBEBUUHL-UHFFFAOYSA-N
Molecular Weight 248.278 g/mol
SMILES C1(=CC(=CC=C1)C(OCC=C)=O)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.849272