Perfluorododecanoic acid

HCID 67545
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
307-55-1
Standard SMILES
O=C(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)C(F)(F)F
InChIKey
CXGONMQFMIYUJR-UHFFFAOYSA-N
Molecular formula
C11F23COOH
Average molar mass
614.1 g/mol
Monoisotopic mass
613.96092833

Overview

Perfluorododecanoic acid is a fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has a role as an environmental contaminant. It is functionally related to a dodecanoic acid.

Names & identifiers

Preferred name
Perfluorododecanoic acid
IUPAC
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
English name
Perfluorododecanoic acid
Molecular formula
C12HF23O2
Molecular weight
614.1

Names & synonyms

Perfluorododecanoic acid307-55-1Tricosafluorododecanoic acidPerfluorolauric acidDodecanoic acid, tricosafluoro-PFDoAPFDoDA2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecanoic acidPFDoA cpdPFDoA, C12Dodecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluoro-n-C11F23COOH
Show more names
Tricosafluorododecanoic Acid StandardTricosafluorolauric AcidPerfluorododecanoicacid96%n-Perfluorododecanoic acidtricosafluoro-dodecanoicaci
P6G1J7NM2Dn-C11F23CO2HC11F23COOHC11F23CO2HDTXSID8031861CHEBI:906332,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-TRICOSAFLUORODODECANOIC ACIDRefChem:171654

Database identifiers

CAS
307-55-1
PubChem CID
67545
DTXSID
DTXSID8031861
ChEBI
CHEBI:90633
UNII
P6G1J7NM2D
EC Number
206-203-2
Nikkaji
J111.002K

Properties

Computed structural properties

XLogP
7.6
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
25
Rotatable bonds
10
Heavy atoms
37

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

PFAS -> OECD Category

PFAS -> Other/unspecified

PFAS -> Other/unspecified

Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section · 2 items

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

172.25 Ų [M-H-CO2]-

Physicochemical properties

Melting point
105 · 105-108 °C (lit.)
Boiling point
245 °C/740 · 245 °C/740 mmHg (lit.)
Density
1.7633 · 1.7633 (estimate)
Flash point
245 °C · 245°C
storage temp.
Refrigerator
solubility
Chloroform (Slightly, Heated), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (11.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, 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.

Not Classified

Hazard information

Regulatory Information · 4 items

Hazard Traits - Bioaccumulation; Environmental Persistence

S - indicates a substance that is identified in a final Significant New Use Rule.

Restricted substance: Tricosafluorododecanoic acid

Substance: Tricosafluorododecanoic acid

Hazard Classes and CategoriesSkin Corr. 1B (11.1%)

Toxicology

RAIS Toxicity Values · 2 items

5e-05

WI Current

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

3.20e+00

4.10e+01

1.00e+00

(G)

1.70e-01

5e-05

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

9.50e+00

1.20e+02

3.00e+00

5e-05

Volatile

Mutagen

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
JR3740000
ridadr
3261
hs_code
29159000

Chemistry & industry

Uses & manufacturing

Uses · 2 items

non-polymer PFAS -> Personal Care products and cosmetics -> Sunscreen

• Detected in food packaging materials [Ref: doi:10.1007/s11356-013-1596-y]

Use Classification · 2 items

PFAS -> PFcarboxylic acids (PFCA)

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

General Manufacturing InformationDodecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluoro-: ACTIVE
Applications · 1 item

UsesPerfluorododecanoic acid is a twelve-carbon compound in the perfluoroalkyl family of chemicals. It is a byproduct of stain- and greaseproof coatings on food packages, furniture, and carpets. It is known to bioaccumulate in the environment, although research related to the toxicity of the chemical is scarce.

Upstream & downstream products

Upstream raw materials

Suppliers55 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]
艾吉析科技（上海）有限公司17717235263 · [email protected]
常州新氟化学有限公司13275212658 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
Additional notes · 1 item

DefinitionChEBI: A fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnish ngs and carpets.

Related reactions

1 records
New reaction record

Compound notes

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