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Terephthalic acid, 3-methylpentyl undecyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, 3-methylpentyl undecyl ester
SpectraBase Compound ID AopIQuSApQn
InChI InChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-19-28-24(26)22-14-16-23(17-15-22)25(27)29-20-18-21(3)5-2/h14-17,21H,4-13,18-20H2,1-3H3
InChIKey KCOKHBBZMPDYNH-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 jwKJXBuFpn
Name Terephthalic acid, 3-methylpentyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-19-28-24(26)22-14-16-23(17-15-22)25(27)29-20-18-21(3)5-2/h14-17,21H,4-13,18-20H2,1-3H3
InChIKey KCOKHBBZMPDYNH-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCCCCCC)=O)C(OCCC(CC)C)=O