1,1,1,4,4,4-Hexafluorobut-2-yne (CED0060805)

Record Information

Version

1.0

Creation Date

2026-04-04 19:03:13 UTC

Update Date

2026-08-22 15:15:18 UTC

Accession Number

CHEM078656

Identification

Common Name

1,1,1,4,4,4-Hexafluorobut-2-yne

Class

Small Molecule

Description

1,1,1,4,4,4-Hexafluorobut-2-yne is an organic compound with the formula C4F6 and an average molecular weight of 162.03 g/mol. 1,1,1,4,4,4-Hexafluorobut-2-yne belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This substance has been found in or released from five recorded sources related to electrical and electronic equipment. These sources include antennas, electric switches, and emergency protective devices, as well as power cables and superconductive or hyperconductive conductors cables or transmission lines.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄F₆

Average Molecular Mass

162.034 g/mol

Monoisotopic Mass

161.990 g/mol

CAS Registry Number

692-50-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

FC(F)(F)C#CC(F)(F)F

InChI Identifier

InChI=1/C4F6/c5-3(6,7)1-2-4(8,9)10

InChI Key

WBCLXFIDEDJGCC-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

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
255.0	Log mg/kg	[140:450]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

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)	7776.12
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7775.27
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	527.973
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	150.483
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	7774.1
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	619.68
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	7523.04
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	7567.88
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	7770.75
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	7776.59
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7783.37
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	6443.11
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase zeta	P23471	Humans	Predicted (SEA)	2115.09
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	1074.16
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	1369.21
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	1039.52
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	7779.86
Click to view 3D structure	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	1356.52
Click to view 3D structure	Dihydroorotate dehydrogenase (quinone), mitochondrial	Q63707	Rattus norvegicus	Predicted (SEA)	7609.45
Click to view 3D structure	Dihydroorotate dehydrogenase	Q54A96	Plasmodium falciparum	Predicted (SEA)	7742.88
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	7784.14
Click to view 3D structure	Dihydroorotate dehydrogenase (quinone), mitochondrial	Q08210	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	7505.6
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	7708.71
Click to view 3D structure	Dihydroorotate dehydrogenase (quinone), mitochondrial	O35435	Mus musculus	Predicted (SEA)	7571.69
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	6665.68