ContaminantDB: Propanoic acid, 3-[2-[1,2-difluoro-2-oxo-1-(trifluoromethyl)ethoxy]-1,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2,2,3,3-tetrafluoro-, methyl ester

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 04:33:01 UTC

Update Date

2026-08-18 03:31:34 UTC

Accession Number

CHEM014609

Identification

Common Name

Propanoic acid, 3-[2-[1,2-difluoro-2-oxo-1-(trifluoromethyl)ethoxy]-1,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2,2,3,3-tetrafluoro-, methyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoic acid	Generator

Chemical Formula

C₁₀H₃F₁₅O₅

Average Molecular Mass

488.105 g/mol

Monoisotopic Mass

487.974 g/mol

CAS Registry Number

69116-73-0

IUPAC Name

methyl 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxypropan-2-yl]oxypropanoate

Traditional Name

methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoate

SMILES

COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F

InChI Identifier

InChI=1S/C10H3F15O5/c1-28-3(27)4(12,13)9(22,23)30-6(15,8(19,20)21)10(24,25)29-5(14,2(11)26)7(16,17)18/h1H3

InChI Key

JOMJXRTUQWIHQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl esters

Alternative Parents

Substituents

Alpha-halocarboxylic acid derivative
Alpha-halocarboxylic acid or derivatives
Methyl ester
Acyl fluoride
Acyl halide
Monocarboxylic acid or derivatives
Organohalogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organofluoride
Organooxygen compound
Hydrocarbon derivative
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	0.0041 g/L	ALOGPS
logP	4.33	ALOGPS
logP	5.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	56.73 m³·mol⁻¹	ChemAxon
Polarizability	24.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08i1-0405900000-d70d6d1d16a0f48c14e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0909-0705900000-9592ce182e6aef27a9ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-1952100000-fa479f8faf7057b6273c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-1529000000-31156a2a2628b4ed287d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0907000000-93feb8a2242cec9712e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3901000000-714e0dfcd54293737350	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

94650

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

Propanoic acid, 3-[2-[1,2-difluoro-2-oxo-1-(trifluoromethyl)ethoxy]-1,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2,2,3,3-tetrafluoro-, methyl ester (CHEM014609)

Structure for CHEM014609: Propanoic acid, 3-[2-[1,2-difluoro-2-oxo-1-(trifluoromethyl)ethoxy]-1,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2,2,3,3-tetrafluoro-, methyl ester