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Diethylmalonic acid, dodecyl 2-methylthiophenyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, dodecyl 2-methylthiophenyl ester
SpectraBase Compound ID 7k7SBaIXK90
InChI InChI=1S/C26H42O4S/c1-5-8-9-10-11-12-13-14-15-18-21-29-24(27)26(6-2,7-3)25(28)30-22-19-16-17-20-23(22)31-4/h16-17,19-20H,5-15,18,21H2,1-4H3
InChIKey UOSNZMOAEZPPFA-UHFFFAOYSA-N
Mol Weight 450.7 g/mol
Molecular Formula C26H42O4S
Exact Mass 450.280381 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cp7GkavvktI
Name Diethylmalonic acid, dodecyl 2-methylthiophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 450.280381002 u
Formula C26H42O4S
InChI InChI=1S/C26H42O4S/c1-5-8-9-10-11-12-13-14-15-18-21-29-24(27)26(6-2,7-3)25(28)30-22-19-16-17-20-23(22)31-4/h16-17,19-20H,5-15,18,21H2,1-4H3
InChIKey UOSNZMOAEZPPFA-UHFFFAOYSA-N
Molecular Weight 450.678 g/mol
SMILES CCC(C(OCCCCCCCCCCCC)=O)(C(OC1=C(C=CC=C1)SC)=O)CC