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

View entire compound with spectra: 1 NMR

Terephthalic acid, heptyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID FKsTVdHo5LH
InChI InChI=1S/C23H36O4/c1-6-7-8-9-10-15-26-21(24)19-11-13-20(14-12-19)22(25)27-17-18(2)16-23(3,4)5/h11-14,18H,6-10,15-17H2,1-5H3
InChIKey DOLUYRZCYWOENS-UHFFFAOYSA-N
Mol Weight 376.5 g/mol
Molecular Formula C23H36O4
Exact Mass 376.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KUucwibtRcN
Name Terephthalic acid, heptyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 376.261359635 u
Formula C23H36O4
InChI InChI=1S/C23H36O4/c1-6-7-8-9-10-15-26-21(24)19-11-13-20(14-12-19)22(25)27-17-18(2)16-23(3,4)5/h11-14,18H,6-10,15-17H2,1-5H3
InChIKey DOLUYRZCYWOENS-UHFFFAOYSA-N
Molecular Weight 376.537 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(=O)OCC(CC(C)(C)C)C