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3-Cyclohexenyl-3-(phenylsulfanyl)propyl benzoate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-Cyclohexenyl-3-(phenylsulfanyl)propyl benzoate
SpectraBase Compound ID LaOUHfaXxQv
InChI InChI=1S/C22H24O2S/c23-22(19-12-6-2-7-13-19)24-17-16-21(18-10-4-1-5-11-18)25-20-14-8-3-9-15-20/h2-3,6-10,12-15,21H,1,4-5,11,16-17H2
InChIKey MXQLMERTJDISLE-UHFFFAOYSA-N
Mol Weight 352.49 g/mol
Molecular Formula C22H24O2S
Exact Mass 352.149701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EUIkvE30P2G
Name 3-Cyclohexenyl-3-(phenylsulfanyl)propyl benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.149701185 u
Formula C22H24O2S
InChI InChI=1S/C22H24O2S/c23-22(19-12-6-2-7-13-19)24-17-16-21(18-10-4-1-5-11-18)25-20-14-8-3-9-15-20/h2-3,6-10,12-15,21H,1,4-5,11,16-17H2
InChIKey MXQLMERTJDISLE-UHFFFAOYSA-N
Molecular Weight 352.492 g/mol
SMILES C(=O)(C1=CC=CC=C1)OCCC(C1=CCCCC1)SC=1C=CC=CC1