2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane (CED0092339)

Record Information
Version1.0
Creation Date2016-06-03 10:43:20 UTC
Update Date2026-08-22 22:50:25 UTC
Accession NumberCHEM043227
Identification
Common Name2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane
ClassSmall Molecule
Description
2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C5H4F8O and an average molecular weight of 232.07 g/mol. The compound has been identified in or released from 33 recorded sources. These include electrical and electronic equipment such as batteries, capacitors, printed circuit boards, cell phones, and wires and cables. It is also found in drinking water and water supply systems, including bottled water, tap water, desalinated water, and drinking water. Within aquatic systems and sediments, it is present in freshwater, seawater, groundwater, and surface water. Wastewater, sanitation, and biosolids sources include wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, the compound is associated with food, food processing, and cookware, specifically fermentation processes for beer and food packaging, as well as textiles, leather, and furnishings such as carpets, rugs, and synthetic textiles. It has been recorded in 8 more sectors. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant Type
  • PFAS
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC5H4F8O
Average Molecular Mass232.073 g/mol
Monoisotopic Mass232.013 g/mol
CAS Registry Number382-26-3
IUPAC Name1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane
Traditional Name1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane
SMILESCOC(F)(F)C(C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C5H4F8O/c1-14-5(12,13)2(3(6,7)8)4(9,10)11/h2H,1H3
InChI KeyAQHKYFLVHBIQMS-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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP2.88ALOGPS
logP2.8ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.04 m³·mol⁻¹ChemAxon
Polarizability11.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0190000000-ec15fa484eee0f73f5afNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-c74fc1fab2cca43932ceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ue9-2900000000-c2bf00bd6042a9ea74f8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-b32c9abecb7031f3ae1bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-c2326881668e700c73b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0940000000-b54ffa4ecc8bfdea91bfNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1616.0Log mg/kg[910:2900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
7PesticidesAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)1947.32
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7729.65
Click to view 3D structureVoltage-gated potassium channel KCNC1P25122Rattus norvegicusPredicted (SEA)662.964
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)7759.85
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)3377.25
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7774.02
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7775.66
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)7692.28
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7770.99
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7769.35
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)7760.4
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7765.15
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)6505.16
Click to view 3D structureObtusifoliol 14-alpha demethylaseP93846Sorghum bicolorPredicted (SEA)3178.82
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)7719.06
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)7699.52
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)7720.23
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)7682.71
Monoacylglycerol lipase ABHD6 structureClick to view 3D structureMonoacylglycerol lipase ABHD6Q9BV23HumansPredicted (SEA)6876.19
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)273.562
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)7769.04
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7778.31
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7780.41
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)7747.55
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7776.2
Concentrations
Not Available
External Links
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 ID45459
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References