CAS 2058-94-8 Perfluoroundecanoic acid (HCID 77222)

Overview

Perfluoroundecanoic acid is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It is functionally related to an undecanoic acid.

Names & identifiers

Preferred name: Perfluoroundecanoic acid
IUPAC: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acid
English name: Perfluoroundecanoic acid
Molecular formula: C11HF21O2
Molecular weight: 564.09

Names & synonyms

Perfluoroundecanoic acid2058-94-8Henicosafluoroundecanoic acid2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acidPerfluoro-n-undecanoic acidDTXSID8047553Undecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosafluoro-PFUnDACHEBI:834932,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosafluoroundecanoic acidC11-PFAPFUA compound

Show more names

PFUNAPerfluoroundecanoicacid96%perfluoro-n-undecanoicacidPerfluoroundecanoic acid 96%Perfluorodecanoic acid (PFUnA)HeneicosafluoroundecanoicAcid>

RefChem:171686PFUnA perfluoroundecanoic acidPerfluoroundecanoic acid (PFUA; PFUnDA)218-165-4heneicosafluoroundecanoic acidMFCD00153268PFUdAC11HF21O2

Database identifiers

CAS: 2058-94-8
PubChem CID: 77222
DTXSID: DTXSID8047553
ChEMBL: CHEMBL3188332
ChEBI: CHEBI:83493
UNII: JPZ6FNL628
EC Number: 218-165-4
Nikkaji: J298.676K

Properties

Computed structural properties

XLogP: 6.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 23
Rotatable bonds: 9
Heavy atoms: 34
Formal charge: 0
Complexity: 789

Experimental & physicochemical properties

Chemical Classes · 2 items

Ionic Liquids

Ionic Liquids -> Fluorinated Ionic Liquids

PFAS · 6 items

PFAS -> Perfluorocarboxylic acids

PFAS -> Perfluoroalkyl acids (PFAAs)

PFAS -> Other/unspecified

PFAS -> OECD Category

PFAS

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure-1.65 ± 0.02 [log Psd at 298.15 K (Pa)]

Collision Cross Section · 2 items

182.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

266.81 Å² [2M-H]-

Enthalpy of Sublimation110.5 ± 3.0 [ΔsubHb (kJ/mol) at 297.8-332.5 K]

Physicochemical properties

Melting point: 96 · 96-101 °C(lit.)
Boiling point: 160 °C60 · 160 °C60 mm Hg(lit.)
Density: 1.7568 · 1.7568 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: powder to crystal
pka: 0.52 · 0.52±0.10(Predicted)
color: White to Almost white
Henry's Law Constant: 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Arp et al. (2006)
InChI: 1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
InChIKey: SIDINRCMMRKXGQ-UHFFFAOYSA-N
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Substances of Very High Concern (SVHC) Candidate List: Henicosafluoroundecanoic acid (2058-94-8)
REACH Annex XVII Substances List: Henicosafluoroundecanoic acid (2058-94-8)
EPA Substance Registry System: 2 · Undecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosafluoro- (2058-94-8)
UNSPSC Code: 12352106 · 12352106
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H332-H351-H360D-H362-H372
Precautionary statements: 202 · P202-P260-P263-P301+P312-P304+P340+P312-P308+P313
target organs: Liver
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi,C
Risk Statements: 20 · 20/21/22-36/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3261 · 3261
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: IRRITANT, CORROSIVE
HS Code: 29159000 · 29159000
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Hazard Traits - Bioaccumulation; Environmental Persistence

Restricted substance: Henicosafluoroundecanoic acid

Substance: Henicosafluoroundecanoic acid

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Toxicology

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

RAIS Toxicity Values · 2 items

0.0003

WI Current

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 items

1.90e+01

2.50e+02

6.00e+00

4.00e-03

4.50e-02

3.00e-04

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 items

5.70e+01

7.40e+02

1.80e+01

4.00e-03

3.00e-04

Volatile

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3261
hs_code: 29159000
risk_code: 20/21/22-36/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,Xi,C
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: IRRITANT, CORROSIVE
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Liver
Hazard statements: H302+H332-H351-H360D-H362-H372
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
Precautionary statements: P202-P260-P263-P301+P312-P304+P340+P312-P308+P313

Chemistry & industry

Uses & manufacturing

Uses · 2 items

non-polymer PFAS -> Coatings, Paints and Varnishes -> Coatings in general

• Detected in fire-fighter textiles [Ref: Peaslee2020]

Use Classification · 3 items

PFAS -> PFcarboxylic acids (PFCA)

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

PFAS

Applications · 3 items

UsesPerfluoroundecanoic acid (PFUnA, perfluoro-n-undecanoic acid, henicosafluoroundecanoic acid) is an eleven-carbon compound in the perfluoroalkyl family of chemicals. Perfluoroundecanoic acid is used in a variety of applications, including in stain- and grease-proof coatings on food packages, furniture, upholstery, and carpet. Like many other perfluoroalkyl compounds, PFUnA persists in the environment due to its long carbon chain. Some research related to PFUnA has been conducted but additional inquiry is recommended for better understanding of how the chemical interacts with organisms and the environment.

UsesPerfluorotetradecanoic acid may be used as an analytical reference standard for the quantification of the analyte in water samples using a high-performance liquid chromatography technique.

General DescriptionPerfluoroundecanoic acid belongs to the class of persistent perfluorinated compounds, found in environmental and biological samples. They are used in various commercial applications such as in firefighting foams, detergents, insecticides, paper, food containers as well as to produce photographic films and manufacture fat- and water-resistant fabrics, etc.

Suppliers62 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [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]

Additional notes

DefinitionChEBI: A fluoroalkanoic acid that is perfluorinated undecanoic acid.

Related reactions

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Compound notes

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Basic information