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Terephthalic acid, 2-methylpent-3-yl undecyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, 2-methylpent-3-yl undecyl ester
SpectraBase Compound ID IpkFyYRwaRY
InChI InChI=1S/C25H40O4/c1-5-7-8-9-10-11-12-13-14-19-28-24(26)21-15-17-22(18-16-21)25(27)29-23(6-2)20(3)4/h15-18,20,23H,5-14,19H2,1-4H3
InChIKey ZEHNWKKNYDPGJX-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 D4QV66tI3xa
Name Terephthalic acid, 2-methylpent-3-yl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-5-7-8-9-10-11-12-13-14-19-28-24(26)21-15-17-22(18-16-21)25(27)29-23(6-2)20(3)4/h15-18,20,23H,5-14,19H2,1-4H3
InChIKey ZEHNWKKNYDPGJX-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(C(OC(C1=CC=C(C(OCCCCCCCCCCC)=O)C=C1)=O)CC)(C)C