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Terephthalic acid, 4-octyl undecyl ester

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Terephthalic acid, 4-octyl undecyl ester
SpectraBase Compound ID JSTMecU1cGh
InChI InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-22-30-26(28)23-18-20-24(21-19-23)27(29)31-25(16-6-3)17-8-5-2/h18-21,25H,4-17,22H2,1-3H3
InChIKey WVLAGVSBILUXJW-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JBTqw1KYiXq
Name Terephthalic acid, 4-octyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-22-30-26(28)23-18-20-24(21-19-23)27(29)31-25(16-6-3)17-8-5-2/h18-21,25H,4-17,22H2,1-3H3
InChIKey WVLAGVSBILUXJW-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C1=CC(=CC=C1C(OC(CCCC)CCC)=O)C(OCCCCCCCCCCC)=O