1,1,1,3,3,3-Hexafluoropropan-2-ol (CHEM015513)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:52:57 UTC
Update Date2016-11-09 01:15:14 UTC
Accession NumberCHEM015513
Identification
Common Name1,1,1,3,3,3-Hexafluoropropan-2-ol
ClassSmall Molecule
DescriptionAn organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine. It is a metabolite of inhalation anesthetic sevoflurane.
Contaminant Sources
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,1,3,3,3-Hexafluoro-2-hydroxypropaneChEBI
1,1,1,3,3,3-Hexafluoro-2-propanolChEBI
1,1,1,3,3,3-HexafluoroisopropanolChEBI
1,1,1,3,3,3-Hexafluoroisopropyl alcoholChEBI
2,2,2-Trifluoro-1-(trifluoromethyl)ethanolChEBI
2H-HexafluoroisopropanolChEBI
Bis(trifluoromethyl)methanolChEBI
Hexafluoro-2-propanolChEBI
Hexafluoroisopropyl alcoholChEBI
HFIPChEBI
HexafluoropropanolHMDB
HexafluoroisopropanolChEBI
Chemical FormulaC3H2F6O
Average Molecular Mass168.038 g/mol
Monoisotopic Mass168.001 g/mol
CAS Registry Number920-66-1
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-ol
Traditional Namehexafluoroisopropanol
SMILESOC(C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChI KeyBYEAHWXPCBROCE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassFluorohydrins
Direct ParentFluorohydrins
Alternative Parents
Substituents
  • Secondary alcohol
  • Fluorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.76 g/LALOGPS
logP2.58ALOGPS
logP1.45ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.83 m³·mol⁻¹ChemAxon
Polarizability7.74 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fvj-9000000000-080c4a2565ed0f5063e3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f92-9100000000-ca9bd0b3175790aec673Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fvj-9000000000-080c4a2565ed0f5063e3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f92-9100000000-ca9bd0b3175790aec673Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-9300000000-1c942161849fde1e4d15Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9120000000-3c7957b52ce8eb85776bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-c568775f0a1beda67fb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-468b450c0a72556cd31dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-4ece1ba0effb3efe8159Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-0bf6c04c598921fbac71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-4900000000-ad859da478136f9b108dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1900000000-bf0b164890f18bb2d06aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-621e6be94ab63a3ea355Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-fd240b4f7b63210fd930Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-4900000000-900d5ffa3a1394171655Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-b3181a2326303b91e3bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-0d6c595860b06ec413c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-b3181a2326303b91e3bfSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0060648
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexafluoroisopropyl_alcohol
Chemspider IDNot Available
ChEBI ID63104
PubChem Compound ID13529
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12138006
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14979101