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Terephthalic acid, (5-ethyl-1,3-dioxan-5-yl)methyl octyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, (5-ethyl-1,3-dioxan-5-yl)methyl octyl ester
SpectraBase Compound ID KbKPanveu20
InChI InChI=1S/C23H34O6/c1-3-5-6-7-8-9-14-28-21(24)19-10-12-20(13-11-19)22(25)29-17-23(4-2)15-26-18-27-16-23/h10-13H,3-9,14-18H2,1-2H3
InChIKey QFVYSVIEBKDPAN-UHFFFAOYSA-N
Mol Weight 406.5 g/mol
Molecular Formula C23H34O6
Exact Mass 406.235539 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID fY6Ql53Zek
Name Terephthalic acid, (5-ethyl-1,3-dioxan-5-yl)methyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 406.235538809 u
Formula C23H34O6
InChI InChI=1S/C23H34O6/c1-3-5-6-7-8-9-14-28-21(24)19-10-12-20(13-11-19)22(25)29-17-23(4-2)15-26-18-27-16-23/h10-13H,3-9,14-18H2,1-2H3
InChIKey QFVYSVIEBKDPAN-UHFFFAOYSA-N
Molecular Weight 406.519 g/mol
SMILES C1=CC(=CC=C1C(OCC1(CC)COCOC1)=O)C(OCCCCCCCC)=O