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Terephthalic acid, 3,5-dimethylphenyl hexyl ester

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

Terephthalic acid, 3,5-dimethylphenyl hexyl ester
SpectraBase Compound ID EHhYuvWhjbK
InChI InChI=1S/C22H26O4/c1-4-5-6-7-12-25-21(23)18-8-10-19(11-9-18)22(24)26-20-14-16(2)13-17(3)15-20/h8-11,13-15H,4-7,12H2,1-3H3
InChIKey RRATTZURCYOFLV-UHFFFAOYSA-N
Mol Weight 354.45 g/mol
Molecular Formula C22H26O4
Exact Mass 354.183109 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FNbrp88ZSc4
Name Terephthalic acid, 3,5-dimethylphenyl hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.183109313 u
Formula C22H26O4
InChI InChI=1S/C22H26O4/c1-4-5-6-7-12-25-21(23)18-8-10-19(11-9-18)22(24)26-20-14-16(2)13-17(3)15-20/h8-11,13-15H,4-7,12H2,1-3H3
InChIKey RRATTZURCYOFLV-UHFFFAOYSA-N
Molecular Weight 354.446 g/mol
SMILES C1=C(C=CC(=C1)C(OCCCCCC)=O)C(OC1=CC(=CC(=C1)C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.930347