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

View entire compound with spectra: 1 NMR

Terephthalic acid, tridecyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID KUxGD7grPpv
InChI InChI=1S/C29H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-21-32-27(30)25-17-19-26(20-18-25)28(31)33-23-24(2)22-29(3,4)5/h17-20,24H,6-16,21-23H2,1-5H3
InChIKey ROSOJLYZZVTLRH-UHFFFAOYSA-N
Mol Weight 460.7 g/mol
Molecular Formula C29H48O4
Exact Mass 460.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BEsvZ1zBCsU
Name Terephthalic acid, tridecyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.355260022 u
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-21-32-27(30)25-17-19-26(20-18-25)28(31)33-23-24(2)22-29(3,4)5/h17-20,24H,6-16,21-23H2,1-5H3
InChIKey ROSOJLYZZVTLRH-UHFFFAOYSA-N
Molecular Weight 460.699 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCCCCCCCC)=O)C(=O)OCC(CC(C)(C)C)C