2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene (CED0191372)

Record Information

Version

1.0

Creation Date

2026-04-06 06:57:53 UTC

Update Date

2026-08-27 18:26:29 UTC

SynCED ID

CED0191372

Secondary Accession Numbers

CHEM119538

Identification

Common Name

2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene

Class

Small Molecule

Description

2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene is an organic compound with the chemical formula C11H9F7O and an average molecular weight of 290.18 g/mol. 2-(Heptafluoropropyl)-1-methoxy-4-methylbenzene belongs to the anisoles, a subclass of phenol ethers within the organic compounds. This compound is found in or released from 13 recorded sources across several sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also found in textiles, leather and furnishings, specifically within carpets, rugs, and synthetic textiles. Other recorded sources include food packaging from the food, food processing and cookware sector, as well as medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is linked to lubricants used in energy, oil and gas, as well as industrial manufacturing and chemical processing, plus one additional sector. Recorded routes of exposure for this substance include inhalation, oral, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₉F₇O

Average Molecular Mass

290.181 g/mol

Monoisotopic Mass

290.054 g/mol

CAS Registry Number

87461-66-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=C(C=C(C)C=C1)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C11H9F7O/c1-6-3-4-8(19-2)7(5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,1-2H3

InChI Key

KFGDTOWBJNZWTA-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1282.0 Log mg/kg [720:2300]	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

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	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.281 Low confidence Statistical Significance 0.151 Supporting Reference Compounds 472 E-value 1175.76
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.295 Low confidence Statistical Significance 0.2937 Supporting Reference Compounds 823 E-value 2286.51
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.281 Low confidence Statistical Significance 0.1304 Supporting Reference Compounds 332 E-value 1015.08
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.295 Low confidence Statistical Significance 0.3293 Supporting Reference Compounds 955 E-value 2563.89
Click to view 3D structure	LgtC	Q93EK7	Neisseria meningitidis	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.246 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.2223
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.281 Low confidence Statistical Significance 0.1513 Supporting Reference Compounds 372 E-value 1177.86
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.281 Low confidence Statistical Significance 0.0726 Supporting Reference Compounds 172 E-value 565.419
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.281 Low confidence Statistical Significance 0.1201 Supporting Reference Compounds 242 E-value 934.969
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.263 Low confidence Statistical Significance 0.491 Supporting Reference Compounds 793 E-value 3822.09
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.256 Low confidence Statistical Significance 0.0322 Supporting Reference Compounds 77 E-value 250.986
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.275 Low confidence Statistical Significance 0.2048 Supporting Reference Compounds 407 E-value 1594.59
Click to view 3D structure	Metabotropic glutamate receptor 7	P35400	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.263 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 27 E-value 73.0226
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.267 Low confidence Statistical Significance 0.0944 Supporting Reference Compounds 136 E-value 734.974
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.286 Low confidence Statistical Significance 0.1369 Supporting Reference Compounds 185 E-value 1065.99
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.286 Low confidence Statistical Significance 0.2201 Supporting Reference Compounds 380 E-value 1713.38
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.25 Low confidence Statistical Significance 0.3881 Supporting Reference Compounds 686 E-value 3021.72
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.263 Low confidence Statistical Significance 0.013 Supporting Reference Compounds 28 E-value 101.593
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.295 Low confidence Statistical Significance 0.2991 Supporting Reference Compounds 541 E-value 2328.55
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.256 Low confidence Statistical Significance 0.0496 Supporting Reference Compounds 105 E-value 386.444
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.5855 Supporting Reference Compounds 1158 E-value 4558.31
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.4763 Supporting Reference Compounds 953 E-value 3707.72
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.5269 Supporting Reference Compounds 1103 E-value 4102.11
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.25 Low confidence Statistical Significance 0.7225 Supporting Reference Compounds 1130 E-value 5624.84
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.256 Low confidence Statistical Significance 0.0579 Supporting Reference Compounds 88 E-value 450.747
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.25 Low confidence Statistical Significance 0.0656 Supporting Reference Compounds 156 E-value 511.08