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Terephthalic acid, isohexyl 4-methylthiophenyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, isohexyl 4-methylthiophenyl ester
SpectraBase Compound ID DV4rDnuUadx
InChI InChI=1S/C21H24O4S/c1-15(2)5-4-14-24-20(22)16-6-8-17(9-7-16)21(23)25-18-10-12-19(26-3)13-11-18/h6-13,15H,4-5,14H2,1-3H3
InChIKey XUAZSXDPZFCCTR-UHFFFAOYSA-N
Mol Weight 372.48 g/mol
Molecular Formula C21H24O4S
Exact Mass 372.13953 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GYgKlhxYGmx
Name Terephthalic acid, isohexyl 4-methylthiophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 372.139530423 u
Formula C21H24O4S
InChI InChI=1S/C21H24O4S/c1-15(2)5-4-14-24-20(22)16-6-8-17(9-7-16)21(23)25-18-10-12-19(26-3)13-11-18/h6-13,15H,4-5,14H2,1-3H3
InChIKey XUAZSXDPZFCCTR-UHFFFAOYSA-N
Molecular Weight 372.479 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCC(C)C)=O)C(=O)OC1=CC=C(SC)C=C1