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Phthalic acid, heptyl 2-(methylthio)phenyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, heptyl 2-(methylthio)phenyl ester
SpectraBase Compound ID DM5OBUASCg8
InChI InChI=1S/C22H26O4S/c1-3-4-5-6-11-16-25-21(23)17-12-7-8-13-18(17)22(24)26-19-14-9-10-15-20(19)27-2/h7-10,12-15H,3-6,11,16H2,1-2H3
InChIKey RZKBBCUMYCJRHB-UHFFFAOYSA-N
Mol Weight 386.51 g/mol
Molecular Formula C22H26O4S
Exact Mass 386.15518 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5aw3JO3cL5R
Name Phthalic acid, heptyl 2-(methylthio)phenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 386.155180487 u
Formula C22H26O4S
InChI InChI=1S/C22H26O4S/c1-3-4-5-6-11-16-25-21(23)17-12-7-8-13-18(17)22(24)26-19-14-9-10-15-20(19)27-2/h7-10,12-15H,3-6,11,16H2,1-2H3
InChIKey RZKBBCUMYCJRHB-UHFFFAOYSA-N
Molecular Weight 386.506 g/mol
SMILES C1=CC(=C(C=C1)C(OCCCCCCC)=O)C(OC1=C(SC)C=CC=C1)=O