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isocyanic acid, (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl ester

View entire compound with spectra: 4 NMR, 7 FTIR, 1 Raman, and 2 MS (GC)

isocyanic acid, (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl ester
SpectraBase Compound ID HCI76Siq356
InChI InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
InChIKey NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Mol Weight 222.29 g/mol
Molecular Formula C12H18N2O2
Exact Mass 222.136828 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 7uTl7G5jPax
Name Isophorone diisocyanate
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 317624
CAS Registry Number 4098-71-9
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H18N2O2
InChI InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
InChIKey NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Observed nucleus 13C
Purity 98%
Solvent CDCl3
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
Wiley ID SIAL_13CNMR_006326