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4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate

View entire compound with spectra: 2 NMR, and 1 FTIR

4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
SpectraBase Compound ID Ah6q7wnvHvO
InChI InChI=1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3
InChIKey BXZVNXOHCXCVAG-UHFFFAOYSA-N
Mol Weight 357.51 g/mol
Molecular Formula C21H27NO2S
Exact Mass 357.17625 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID JNa5yXKvzV3
Name 4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 370053
CAS Registry Number 121235-90-3
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H27NO2S
InChI InChI=1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3
InChIKey BXZVNXOHCXCVAG-UHFFFAOYSA-N
Observed nucleus 1H
Purity 99%
Solvent CDCl3
Source of Spectrum Sigma-Aldrich Co. LLC.
Wiley ID SIAL_1HNMR_007845