1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate (CED0189489)

Record Information
Version1.0
Creation Date2026-04-06 06:14:07 UTC
Update Date2026-09-01 16:59:51 UTC
Accession NumberCHEM118766
Identification
Common Name1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate
ClassSmall Molecule
Description
1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate is an organic compound with the formula C9H5F11O2 and an average molecular weight of 354.12 g/mol. 1,1,1,3,3,4,4,4-Octafluoro-2-(trifluoromethyl)butan-2-yl 2-methylprop-2-enoate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound is associated with 13 recorded sources across several sectors. Within Electrical & Electronic Equipment, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also present in textiles, leather & furnishings, specifically in carpets, rugs, and synthetic textiles. In the energy, oil & gas and industrial manufacturing & chemical processing sectors, the compound is used in lubricants. Additional sources include food packaging from the food, food processing & cookware sector and medical devices from the healthcare, pharmaceuticals & veterinary products sector, along with one more sector. Recorded routes of exposure for this substance include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H5F11O2
Average Molecular Mass354.119 g/mol
Monoisotopic Mass354.011 g/mol
CAS Registry Number101061-05-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(=C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C9H5F11O2/c1-3(2)4(21)22-5(7(12,13)14,8(15,16)17)6(10,11)9(18,19)20/h1H2,2H3
InChI KeyZYEKBRZVGPYUIW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
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
642.0Log mg/kg[360:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot 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
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)1005.58
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)433.231
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)1663.87
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)51.2248
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)55.0394
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)1110.13
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)57.7641
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)11.5217
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)5935.77
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7380.11
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)61.0338
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)35.11
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)53.7938
Click to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)13.8572
Histone deacetylase-like amidohydrolase structureClick to view 3D structureHistone deacetylase-like amidohydrolaseQ70I53Alcaligenes sp. (strain DSM 11172)Predicted (SEA)1957.99
Click to view 3D structureRyanodien receptorH9CNL0Spodoptera exiguaPredicted (SEA)1967.95
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)7720.46
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7753.7
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7738.84
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)7717.89
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)7739.61
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7665.03
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7732.53
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)7595.59
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)7596.76
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available