Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate (CED0188545)

Record Information
Version1.0
Creation Date2026-04-06 06:57:31 UTC
Update Date2026-08-27 19:12:45 UTC
Accession NumberCHEM119532
Identification
Common NameMethyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate
ClassSmall Molecule
Description
Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate is an organic compound with the chemical formula C12H13F9O2 and an average molecular weight of 360.22 g/mol. Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is associated with 13 recorded sources across various sectors. In the energy, oil and gas, and industrial manufacturing and chemical processing sectors, it is found in lubricants. Within the healthcare, pharmaceuticals and veterinary products sector, it is present in medical devices. It is found in food packaging within the food, food processing and cookware sector. In the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. Furthermore, it is released from electrical and electronic equipment, including batteries, capacitors, printed circuit boards, wires and cables, cell phones, and one additional source. It is also found in one other sector. Recorded routes of exposure for this compound include inhalation, oral ingestion, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC12H13F9O2
Average Molecular Mass360.220 g/mol
Monoisotopic Mass360.077 g/mol
CAS Registry Number88951-14-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC(=O)C1CCC(CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C12H13F9O2/c1-23-8(22)6-2-4-7(5-3-6)9(13,14)10(15,16)11(17,18)12(19,20)21/h6-7H,2-5H2,1H3
InChI KeyKBFOWDPRJADBCX-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
450.0Log mg/kg[250:800]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
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)3872.84
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)2.80257
Click to view 3D structureSodium-dependent dopamine transporterQ9GJT6Macaca fascicularisPredicted (SEA)175.083
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)3510.45
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)2927.75
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP00374HumansPredicted (SEA)2129.02
Click to view 3D structureBifunctional epoxide hydrolase 2P34914Mus musculusPredicted (SEA)1465.98
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)3630.81
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7461.38
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseO23920Daucus carotaPredicted (SEA)198.671
Click to view 3D structureBifunctional dihydrofolate reductase-thymidylate synthaseP07382Leishmania majorPredicted (SEA)659.85
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)2660.26
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)5536.09
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)6192.91
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7282.64
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)4302.65
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)1605.56
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)1468.39
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)4678.97
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)2774.08
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)1071.83
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseQ02110Sus scrofaPredicted (SEA)1.32344
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3736.14
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3319.26
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)458.065
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available