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Terephthalic acid, nonyl 2,4,4-trimethylpentyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, nonyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID 3zJM2tTBY6P
InChI InChI=1S/C25H40O4/c1-6-7-8-9-10-11-12-17-28-23(26)21-13-15-22(16-14-21)24(27)29-19-20(2)18-25(3,4)5/h13-16,20H,6-12,17-19H2,1-5H3
InChIKey DCOGUEDJNKVDNV-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FCYF8C3HjnM
Name Terephthalic acid, nonyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-6-7-8-9-10-11-12-17-28-23(26)21-13-15-22(16-14-21)24(27)29-19-20(2)18-25(3,4)5/h13-16,20H,6-12,17-19H2,1-5H3
InChIKey DCOGUEDJNKVDNV-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCCCC)=O)C(=O)OCC(CC(C)(C)C)C