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Diethylmalonic acid, 2-methylthiophenyl tridecyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2-methylthiophenyl tridecyl ester
SpectraBase Compound ID J4R06nPEx4b
InChI InChI=1S/C27H44O4S/c1-5-8-9-10-11-12-13-14-15-16-19-22-30-25(28)27(6-2,7-3)26(29)31-23-20-17-18-21-24(23)32-4/h17-18,20-21H,5-16,19,22H2,1-4H3
InChIKey CSEQVDFPTDFLOA-UHFFFAOYSA-N
Mol Weight 464.7 g/mol
Molecular Formula C27H44O4S
Exact Mass 464.296031 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID APy8V7oEOzk
Name Diethylmalonic acid, 2-methylthiophenyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 464.296031067 u
Formula C27H44O4S
InChI InChI=1S/C27H44O4S/c1-5-8-9-10-11-12-13-14-15-16-19-22-30-25(28)27(6-2,7-3)26(29)31-23-20-17-18-21-24(23)32-4/h17-18,20-21H,5-16,19,22H2,1-4H3
InChIKey CSEQVDFPTDFLOA-UHFFFAOYSA-N
Molecular Weight 464.705 g/mol
SMILES CCC(C(OCCCCCCCCCCCCC)=O)(C(OC1=C(C=CC=C1)SC)=O)CC