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2-methyl-1,1,1-trichloro-2-propanol, hemihydrate

View entire compound with spectra: 4 NMR, 3 FTIR, and 1 Raman

2-methyl-1,1,1-trichloro-2-propanol, hemihydrate
SpectraBase Compound ID 2c48CladZnD
InChI InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
InChIKey WRWLCXJYIMRJIN-UHFFFAOYSA-N
Mol Weight 372.93 g/mol
Molecular Formula C8H16Cl6O3
Exact Mass 369.923061 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID JtlSBDaS0DA
Name 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 112054
CAS Registry Number 6001-64-5
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C8H16Cl6O3
InChI InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
InChIKey WRWLCXJYIMRJIN-UHFFFAOYSA-N
Observed nucleus 13C
Purity 98%
Solvent CDCl3
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms beta,beta,beta-Trichloro-t-butanol beta,beta,beta-Trichloro-tert-butyl alcohol hemihydrate Acetone chloroform Chloretone Chlorobutanol
Wiley ID SIAL_13CNMR_000349