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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 KUAQ4WlTIcN
Name ISOCYANIC ACID, (5-ISOCYANATO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL ESTER
Source of Sample Fluka AG, Buchs, Switzerland
Boiling Point 153C/10mm
CAS Registry Number 4098-71-9
Comments Some carbon atoms are unassigned
Copyright Copyright © 1980, 1981-2024 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
Molecular Weight 222.29
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms ISOPHORONE, DIISOCYANATE ISOCYANIC ACID, /5-ISOCYANATO- 1,3,3-TRIMETHYLCYCLOHEXYL/METHYL ESTER
Web Link http://www.cdc.gov/niosh/npg/npgd0356.html