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Terephthalic acid, 3,7-dimethylocta-2,6-dienyl heptyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Terephthalic acid, 3,7-dimethylocta-2,6-dienyl heptyl ester
SpectraBase Compound ID GvjYgdZea9E
InChI InChI=1S/C25H36O4/c1-5-6-7-8-9-18-28-24(26)22-13-15-23(16-14-22)25(27)29-19-17-21(4)12-10-11-20(2)3/h11,13-17H,5-10,12,18-19H2,1-4H3/b21-17+
InChIKey ZOBCPRPWLOYDDO-HEHNFIMWSA-N
Mol Weight 400.6 g/mol
Molecular Formula C25H36O4
Exact Mass 400.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LQVVsdCNrpu
Name Terephthalic acid, 3,7-dimethylocta-2,6-dienyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 400.261359635 u
Formula C25H36O4
InChI InChI=1S/C25H36O4/c1-5-6-7-8-9-18-28-24(26)22-13-15-23(16-14-22)25(27)29-19-17-21(4)12-10-11-20(2)3/h11,13-17H,5-10,12,18-19H2,1-4H3/b21-17+
InChIKey ZOBCPRPWLOYDDO-HEHNFIMWSA-N
Molecular Weight 400.559 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(OC\C=C/(C)CCC=C(C)C)=O