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Terephthalic acid, butyl 4,4-dimethylpent-2-yl ester

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Terephthalic acid, butyl 4,4-dimethylpent-2-yl ester
SpectraBase Compound ID 4uzAa8zqAN
InChI InChI=1S/C19H28O4/c1-6-7-12-22-17(20)15-8-10-16(11-9-15)18(21)23-14(2)13-19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3
InChIKey LPLDQWUOWSCNHV-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 FsOFVr3lcMG
Name Terephthalic acid, butyl 4,4-dimethylpent-2-yl 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/c1-6-7-12-22-17(20)15-8-10-16(11-9-15)18(21)23-14(2)13-19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3
InChIKey LPLDQWUOWSCNHV-UHFFFAOYSA-N
Molecular Weight 320.429 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCC)=O)C(=O)OC(C)CC(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.961534