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Terephthalic acid, heptyl 4-methylthiophenyl ester

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Terephthalic acid, heptyl 4-methylthiophenyl ester
SpectraBase Compound ID FmpaeNeliZR
InChI InChI=1S/C22H26O4S/c1-3-4-5-6-7-16-25-21(23)17-8-10-18(11-9-17)22(24)26-19-12-14-20(27-2)15-13-19/h8-15H,3-7,16H2,1-2H3
InChIKey KKQGECMRZKYCAB-UHFFFAOYSA-N
Mol Weight 386.51 g/mol
Molecular Formula C22H26O4S
Exact Mass 386.15518 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I13NYG6m3Cp
Name Terephthalic acid, heptyl 4-methylthiophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 386.155180487 u
Formula C22H26O4S
InChI InChI=1S/C22H26O4S/c1-3-4-5-6-7-16-25-21(23)17-8-10-18(11-9-17)22(24)26-19-12-14-20(27-2)15-13-19/h8-15H,3-7,16H2,1-2H3
InChIKey KKQGECMRZKYCAB-UHFFFAOYSA-N
Molecular Weight 386.506 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(=O)OC1=CC=C(SC)C=C1