Propane, 2-(ethoxydifluoromethyl)-1,1,1,2,3,3,3-heptafluoro- (CHEM010495)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-19 03:23:11 UTC
Update Date2026-08-23 11:29:08 UTC
Accession NumberCHEM010495
Identification
Common NamePropane, 2-(ethoxydifluoromethyl)-1,1,1,2,3,3,3-heptafluoro-
ClassSmall Molecule
DescriptionPropane, 2-(ethoxydifluoromethyl)-1,1,1,2,3,3,3-heptafluoro- is an organic compound with the chemical formula C6H5F9O and an average molecular weight of 264.09 g/mol. Propane, 2-(ethoxydifluoromethyl)-1,1,1,2,3,3,3-heptafluoro- belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial settings, this compound is utilized as a fragrance and a solvent. It is released from 14 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is found in batteries, capacitors, printed circuit boards, cell phones, wires and cables, and two additional sources. It is also present in the healthcare, pharmaceuticals and veterinary products sector via medical devices, and in the energy, oil and gas and industrial manufacturing and chemical processing sectors as a lubricant. Further sources include food packaging from the food, food processing and cookware sector, as well as synthetic textiles, carpets, and rugs from the textiles, leather and furnishings sector. Exposure to the compound occurs through touch, oral, and inhalation routes.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant Type
  • PFAS
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H5F9O
Average Molecular Mass264.091 g/mol
Monoisotopic Mass264.020 g/mol
CAS Registry Number163702-06-5
IUPAC Name1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane
Traditional Name1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane
SMILESCCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C6H5F9O/c1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2H2,1H3
InChI KeySQEGLLMNIBLLNQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.077 g/LALOGPS
logP3.28ALOGPS
logP3.42ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33.39 m³·mol⁻¹ChemAxon
Polarizability13.86 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0290000000-ce366923b7d679fe225aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-af3ae41404ab57b04c4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1910000000-e0f8d4d4b90d4ffd40f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-4090000000-1903997a8b6c116c04b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0090000000-204c45a4cd8029c9711bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-0940000000-0424698159662eb44033Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID205999
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available