2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy)propanoic acid

HCID 93076
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
13252-14-7
Standard SMILES
O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIKey
OIVQVBDAMYDDEM-UHFFFAOYSA-N
Molecular formula
C2F5(CF2OCF(CF3))2COOH
Average molar mass
496.07 g/mol
Monoisotopic mass
495.96033825

Overview

Hexafluoropropylene oxide trimer acid is a polyfluoroalkyl substance with formula C9HF17O4. It is an environmental contaminant found in drinking water, food, and human blood samples at low levels. It enters the environment through wastewater treatment plants or by atmospheric deposition and causes health effects in laboratory animals and humans leading to changes in thyroid hormone levels, decreased fertility rates, increased cholesterol levels, liver damage, and developmental toxicity. It has a role as a hepatotoxic agent, a cardiotoxic agent, an apoptosis inducer and an environmental contaminant. It is a polyfluoroalkyl substance, a monocarboxylic acid and a diether.

Names & identifiers

Preferred name
2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy)propanoic acid
IUPAC
2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoic acid
English name
Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid
Molecular formula
C9HF17O4
Molecular weight
496.07

Names & synonyms

13252-14-7Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(perfluoropropoxy)propoxy)propanoic acid2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoic acidx70-540-3DTXSID008924426SY93D73SN2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy)propionic acidPropanoic acid, 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy)-X-70-540-3Propanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(perfluoropropoxy)propoxy]propanoic Acid
Show more names
3-tetrafluoro-Einecs 236-237-3Perfluoro-2,5-dimethyl-3,6-dioxanPerfluoro-2,5-dimethyl-3,6-dioxanonanoicHeptafluoropropoxy)propoxy]propanoic acidHeptadecafluoro-(2,5-dimethyl-3,6-dioxanonanoic)-acid
2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy)propanoic acidRefChem:860217DTXCID701033479HFPO-TrA perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid236-237-3MFCD00236701Perfluoro(2,5-dimethyl-3,6-dioxanonanoic)acidPropanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-

Database identifiers

CAS
13252-14-7
PubChem CID
93076
DTXSID
DTXSID00892442
ChEMBL
CHEMBL2008207
ChEBI
CHEBI:230529
UNII
6SY93D73SN
EC Number
236-237-3
Nikkaji
J120.461K

Properties

Computed structural properties

XLogP
5.7
Topological polar surface area
55.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
21
Rotatable bonds
7
Heavy atoms
30

Experimental & physicochemical properties

PFAS · 6 items

PFAS -> Perfluoroethercarboxylic acids

PFAS -> PFAS with analytical method available

PFAS -> Other/unspecified

PFAS -> Per- and Polyfluoroalkyl ether

PFAS -> PFalkylether carboxylic acids (PFECA)

PFAS -> non-polymer

Collision Cross Section240.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

Physicochemical properties

Boiling point
263.2 · 263.2±40.0 °C(Predicted)
Density
1.736 · 1.736
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Oil
pka
-1.26 · -1.26±0.10(Predicted)
color
Colourless

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P233, P260, P264, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P342+P316, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

Signal word
Danger
Symbol(GHS)
GHS08,GHS05,GHS06
Hazard statements
H330-H314-H334
Precautionary statements
P261-P285-P304+P341-P342+P311-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Uses & manufacturing

Uses · 2 items

• Processing aid for PVDF [Ref: https://doi.org/10.1021/acs.est.7b02259]

non-polymer PFAS -> Chemical Industry -> Fluoropolymer processing aid for polytetrafluoroethylene (PTFE)

Use Classification · 2 items

PFAS -> PFalkylether carboxylic acids (PFECA)

PFAS (per- and polyfluoroalkyl substances) -> OECD Category

Applications

UsesPerfluoro-2,5-dimethyl-3,6-dioxanonanoic acid is a colorless liquid that can be used as a fluorine-containing material.

Suppliers83 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]

Related reactions

5 records
New reaction record

Compound notes

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