ContaminantDB: 1-Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:28:23 UTC

Update Date

2026-08-23 09:25:13 UTC

Accession Number

CHEM010804

Identification

Common Name

1-Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro-

Class

Small Molecule

Description

1-Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro- is an organic compound with the chemical formula C6H3F9 and an average molecular weight of 246.08 g/mol. 1-Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro- belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This substance has been found in or released from 19 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 five other items. Other sources include synthetic textiles, carpets and rugs from the textiles, leather and furnishings sector, as well as roofs, tents or canopies from the building and construction sector. Additionally, it is found in food packaging used in food, food processing and cookware, medical devices from the healthcare, pharmaceuticals and veterinary products sector, and lubricants from the energy, oil and gas sector, along with two more sectors. Recorded routes of exposure for this compound include inhalation, oral, and touch.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₃F₉

Average Molecular Mass

246.076 g/mol

Monoisotopic Mass

246.009 g/mol

CAS Registry Number

19430-93-4

IUPAC Name

3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

Traditional Name

3,3,4,4,5,5,6,6,6-nonafluorohex-1-ene

SMILES

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C

InChI Identifier

InChI=1S/C6H3F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H,1H2

InChI Key

GVEUEBXMTMZVSD-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

Hydrofluorocarbon
Hydrocarbon derivative
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.035 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.96	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.59 m³·mol⁻¹	ChemAxon
Polarizability	12.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0390000000-10fae6f8ed330ee583aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-f69b80f437d7530cf736	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3900000000-e7276a34b24a79168975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-2690000000-99c1008778454e31d312	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3090000000-a7f533c91aba3fa711a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-2950000000-8a10e08572ac4b55fa51	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

88054

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro- (CHEM010804)

Structure for CHEM010804: 1-Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro-