Propane, 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)- (CED0144242)

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:51 UTC

Update Date

2026-08-23 03:07:39 UTC

SynCED ID

CED0144242

Secondary Accession Numbers

CHEM011849

Identification

Common Name

Propane, 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)-

Class

Small Molecule

Description

Propane, 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)- is an organic compound with the formula C5HF11O and an average molecular weight of 286.04 g/mol. Propane, 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)- belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This substance is found in or released from 14 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with batteries, capacitors, cell phones, printed circuit boards, wires, cables, and two additional sources. It is found in food packaging within the food, food processing, and cookware sector, and in medical devices within the healthcare, pharmaceuticals, and veterinary products sector. In the textiles, leather, and furnishings sector, it is present in carpets, rugs, and synthetic textiles. Additionally, it is utilized as a lubricant within the energy, oil, and gas sector as well as the industrial manufacturing and chemical processing sector. One other sector is also recorded. Recorded exposure routes for this compound include oral, inhalation, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅HF₁₁O

Average Molecular Mass

286.044 g/mol

Monoisotopic Mass

285.985 g/mol

CAS Registry Number

3330-15-2

IUPAC Name

1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane

Traditional Name

1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane

SMILES

FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H

InChI Key

CUTPKDUMZWIJKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organofluorides

Sub Class

Not Available

Direct Parent

Organofluorides

Alternative Parents

Substituents

Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.98	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	18.86	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	28.79 m³·mol⁻¹	ChemAxon
Polarizability	12.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gbi-0970000000-8c9ef7d62b98d1882657	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0790000000-76fbd7d071ca919fa292	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-ba98b27e30705b84802c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-52d616f7b316555c7fb7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0190000000-31f9a1933f569a6d781b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1930000000-9f99ea8da1ef25dd6fe7	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8980.0 Log mg/kg [5000:16000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed 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 Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?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 Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets 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 & furnishings	Not Available
CEDs000454	Synthetic 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 & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs02594	Air Emissions	Air, dust & atmospheric transport	PMC10628852

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cholesteryl ester transfer protein	P22687	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.105 Applicability Domain 0.121 Low confidence Statistical Significance 0.4269 Supporting Reference Compounds 2 E-value 3323.46
Click to view 3D structure	Platelet-activating factor acetylhydrolase	Q13093	Humans	Predicted (SEA)	Prediction Confidence Score 0.104 Applicability Domain 0.12 Low confidence Statistical Significance 0.8851 Supporting Reference Compounds 10 E-value 6890.36
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.104 Applicability Domain 0.12 Low confidence Statistical Significance 0.9787 Supporting Reference Compounds 34 E-value 7619.18
Click to view 3D structure	Ryanodien receptor	H9CNL0	Spodoptera exigua	Predicted (SEA)	Prediction Confidence Score 0.102 Applicability Domain 0.102 Low confidence Statistical Significance 0.6896 Supporting Reference Compounds 1 E-value 5368.48
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.121 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 823 E-value 7783.91
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.121 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 593 E-value 7783.37
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.13 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 407 E-value 7783.68
Click to view 3D structure	Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2	O43314	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.1 Low confidence Statistical Significance 0.2041 Supporting Reference Compounds 1 E-value 1589.06
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.111 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1130 E-value 7784.07
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.098 Applicability Domain 0.13 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 472 E-value 7783.99
Click to view 3D structure	Cathepsin F	Q9UBX1	Humans	Predicted (SEA)	Prediction Confidence Score 0.097 Applicability Domain 0.113 Low confidence Statistical Significance 0.9587 Supporting Reference Compounds 15 E-value 7463.4
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.097 Applicability Domain 0.111 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1245 E-value 7783.91
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.097 Applicability Domain 0.121 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 536 E-value 7782.74
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.096 Applicability Domain 0.111 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 825 E-value 7784.07
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.096 Applicability Domain 0.109 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1498 E-value 7784.07
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.095 Applicability Domain 0.111 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1538 E-value 7784.22
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.095 Applicability Domain 0.103 Low confidence Statistical Significance 0.8902 Supporting Reference Compounds 20 E-value 6929.9
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.128 Low confidence Statistical Significance 0.9919 Supporting Reference Compounds 76 E-value 7721.63
Click to view 3D structure	Monoacylglycerol lipase ABHD6	Q9BV23	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.128 Low confidence Statistical Significance 0.9596 Supporting Reference Compounds 25 E-value 7470.26
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.109 Low confidence Statistical Significance 0.2735 Supporting Reference Compounds 1 E-value 2129.57
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.12 Low confidence Statistical Significance 0.9829 Supporting Reference Compounds 46 E-value 7652.11
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.113 Low confidence Statistical Significance 0.9987 Supporting Reference Compounds 167 E-value 7775.04
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.113 Low confidence Statistical Significance 0.9984 Supporting Reference Compounds 141 E-value 7772.23
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.113 Low confidence Statistical Significance 0.9987 Supporting Reference Compounds 173 E-value 7775.19
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.113 Low confidence Statistical Significance 0.9981 Supporting Reference Compounds 129 E-value 7770.44