Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate (CED0189483)

Record Information
Version1.0
Creation Date2026-04-06 05:22:47 UTC
Update Date2026-08-24 06:57:37 UTC
SynCED IDCED0189483
Secondary Accession Numbers
  • CHEM117998
Identification
Common NameEthyl 3,3,4,4,5,5,5-heptafluoropentanoate
ClassSmall Molecule
Description
Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate is an organic compound with the chemical formula $\text{C}_7\text{H}_7\text{F}_7\text{O}_2$ and an average molecular weight of 256.12 g/mol. Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is found in or released from 13 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is present in textiles, leather and furnishings, specifically within carpets, rugs, and synthetic textiles. In the healthcare, pharmaceuticals and veterinary products sector, it is found in medical devices, while in food, food processing and cookware, it is linked to food packaging. Additionally, the compound is utilized as lubricants in both industrial manufacturing and chemical processing as well as in the energy, oil and gas sectors. One other sector is also recorded as a source. Human exposure to the compound occurs through the recorded routes of oral intake, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC7H7F7O2
Average Molecular Mass256.120 g/mol
Monoisotopic Mass256.033 g/mol
CAS Registry Number773136-96-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCOC(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C7H7F7O2/c1-2-16-4(15)3-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChI KeyXZJVATYZWYQTRZ-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1207.0 Log mg/kg [680:2100]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase NIMA-interacting 4Q9Y237HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.293 Low confidence
Statistical Significance
3.90e-04
Supporting Reference Compounds
1
E-value
3.03612
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
20
E-value
10.1204
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0034
Supporting Reference Compounds
40
E-value
26.4687
Pyruvate carboxylase structureClick to view 3D structurePyruvate carboxylaseA0A0H3JRU9Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.7135
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0112
Supporting Reference Compounds
55
E-value
87.3468
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0992
Supporting Reference Compounds
296
E-value
772.498
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.271 Low confidence
Statistical Significance
0.1992
Supporting Reference Compounds
406
E-value
1550.91
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
2
E-value
8.48557
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
4
E-value
10.3539
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.268 Low confidence
Statistical Significance
0.145
Supporting Reference Compounds
226
E-value
1128.97
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.268 Low confidence
Statistical Significance
0.1452
Supporting Reference Compounds
227
E-value
1130.6
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
2
E-value
12.4559
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.25 Low confidence
Statistical Significance
0.1457
Supporting Reference Compounds
106
E-value
1133.95
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.27 Low confidence
Statistical Significance
0.1215
Supporting Reference Compounds
172
E-value
945.946
Click to view 3D structureHistidine biosynthesis bifunctional protein HisBP06987Escherichia coli O26:H11 str. CFSAN001629Predicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.227 Low confidence
Statistical Significance
1.00e-03
Supporting Reference Compounds
1
E-value
7.78492
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.22 Low confidence
Statistical Significance
1.40e-04
Supporting Reference Compounds
1
E-value
1.08989
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.22 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
6
E-value
8.95266
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.27 Low confidence
Statistical Significance
0.3545
Supporting Reference Compounds
372
E-value
2759.68
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.1982
Click to view 3D structureShort transient receptor potential channel 3Q9QZC1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0141
Supporting Reference Compounds
1
E-value
109.534
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.235 Low confidence
Statistical Significance
0.2887
Supporting Reference Compounds
166
E-value
2247.9
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.268 Low confidence
Statistical Significance
0.2235
Supporting Reference Compounds
117
E-value
1739.77
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.273 Low confidence
Statistical Significance
0.1891
Supporting Reference Compounds
111
E-value
1471.97
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.27 Low confidence
Statistical Significance
0.3275
Supporting Reference Compounds
242
E-value
2549.48
Metallo-beta-lactamase VIM-2 structureClick to view 3D structureMetallo-beta-lactamase VIM-2D1MEN9Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available