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

View entire compound with spectra: 1 NMR

Terephthalic acid, decyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID 5CCzV0qA73u
InChI InChI=1S/C26H42O4/c1-6-7-8-9-10-11-12-13-18-29-24(27)22-14-16-23(17-15-22)25(28)30-20-21(2)19-26(3,4)5/h14-17,21H,6-13,18-20H2,1-5H3
InChIKey YZMSGUSXGWXOLQ-UHFFFAOYSA-N
Mol Weight 418.6 g/mol
Molecular Formula C26H42O4
Exact Mass 418.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I3xaH2gNWj2
Name Terephthalic acid, decyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-6-7-8-9-10-11-12-13-18-29-24(27)22-14-16-23(17-15-22)25(28)30-20-21(2)19-26(3,4)5/h14-17,21H,6-13,18-20H2,1-5H3
InChIKey YZMSGUSXGWXOLQ-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCCCCC)=O)C(=O)OCC(CC(C)(C)C)C