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Phthalic acid, 4-methylthiophenyl undecyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-methylthiophenyl undecyl ester
SpectraBase Compound ID J1PanqKGoKN
InChI InChI=1S/C26H34O4S/c1-3-4-5-6-7-8-9-10-13-20-29-25(27)23-14-11-12-15-24(23)26(28)30-21-16-18-22(31-2)19-17-21/h11-12,14-19H,3-10,13,20H2,1-2H3
InChIKey PKUMJTFGLLSLNM-UHFFFAOYSA-N
Mol Weight 442.6 g/mol
Molecular Formula C26H34O4S
Exact Mass 442.217781 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9j8xeyP0njj
Name Phthalic acid, 4-methylthiophenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 442.217780745 u
Formula C26H34O4S
InChI InChI=1S/C26H34O4S/c1-3-4-5-6-7-8-9-10-13-20-29-25(27)23-14-11-12-15-24(23)26(28)30-21-16-18-22(31-2)19-17-21/h11-12,14-19H,3-10,13,20H2,1-2H3
InChIKey PKUMJTFGLLSLNM-UHFFFAOYSA-N
Molecular Weight 442.614 g/mol
SMILES C1=C(C(=CC=C1)C(=O)OCCCCCCCCCCC)C(=O)OC1=CC=C(C=C1)SC