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Phthalic acid, hexyl trans-hex-3-enyl ester

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

Phthalic acid, hexyl trans-hex-3-enyl ester
SpectraBase Compound ID GAXTf9Xv7Db
InChI InChI=1S/C20H28O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h5,7,9-10,13-14H,3-4,6,8,11-12,15-16H2,1-2H3/b7-5+
InChIKey BNURUOWZODZXSR-FNORWQNLSA-N
Mol Weight 332.44 g/mol
Molecular Formula C20H28O4
Exact Mass 332.198759 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2ZAcBc4db52
Name Phthalic acid, hexyl trans-hex-3-enyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.198759378 u
Formula C20H28O4
InChI InChI=1S/C20H28O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h5,7,9-10,13-14H,3-4,6,8,11-12,15-16H2,1-2H3/b7-5+
InChIKey BNURUOWZODZXSR-FNORWQNLSA-N
Molecular Weight 332.440 g/mol
SMILES C1(=CC=CC=C1C(OCCCCCC)=O)C(OCC\C=C\CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.817968