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Terephthalic acid, isobutyl 5-methylhex-2-yl ester

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

Terephthalic acid, isobutyl 5-methylhex-2-yl ester
SpectraBase Compound ID DhAVWD19n0O
InChI InChI=1S/C19H28O4/c1-13(2)6-7-15(5)23-19(21)17-10-8-16(9-11-17)18(20)22-12-14(3)4/h8-11,13-15H,6-7,12H2,1-5H3
InChIKey PTKLRIVZBHLNNW-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 7qlkU8ivIrh
Name Terephthalic acid, isobutyl 5-methylhex-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/c1-13(2)6-7-15(5)23-19(21)17-10-8-16(9-11-17)18(20)22-12-14(3)4/h8-11,13-15H,6-7,12H2,1-5H3
InChIKey PTKLRIVZBHLNNW-UHFFFAOYSA-N
Molecular Weight 320.429 g/mol
SMILES C1=CC(=CC=C1C(OC(CCC(C)C)C)=O)C(OCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.879352