Basic information
- CAS
376-27-2- Standard SMILES
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
XOCNYZFAMHDXJK-UHFFFAOYSA-N- Molecular formula
- C9H3F15O2
- Average molar mass
- 428.09 g/mol
- Monoisotopic mass
- 427.98935264
Names & identifiers
- Preferred name
- Methyl perfluorooctanoate
- IUPAC
- methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
- English name
- Methyl perfluorooctanoate
- Molecular formula
- C9H3F15O2
- Molecular weight
- 428.1
Names & synonyms
Methyl perfluorooctanoateEINECS 206-808-1MethylpentadecafluorooctanoateDTXSID8059924Octanoic acid, perfluoro-, methyl esterOctanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, methyl esterRefChem:157994DTXCID9039365206-808-1XOCNYZFAMHDXJK-UHFFFAOYSA-N376-27-2Methyl pentadecafluorooctanoate
Show more names
pentadecafluoro-oMethylperfluorooctanoate98%Methyl perfluorooctanoate 98%methyl pentadecafluorooctanotateMethylPentadecafluorooctanoate>Methyl pentadecafluorooctanoate,95%Methyl pentadecafluorooctanoate,98%
methylperfluorooctanoateMethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoatePentadecafluorooctanoic acid, methyl esterOctanoic acid, pentadecafluoro-, methyl esterMFCD00039244Perfluorooctanoic Acid Methyl EsterC9H3F15O2Methyl perfluorocaprylate
Database identifiers
- CAS
376-27-2- PubChem CID
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 546
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
PFAS -> Other/unspecified
PFAS -> PFcarboxylic acid ester
Physicochemical properties
- Boiling point
- 159 · 159-160 °C(lit.)
- Density
- 1.786 g/mL · 1.786 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.305(lit.)
- RTECS
- 783200 · RH0783200
- Flash point
- 150 °F · 150 °F
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Specific Gravity
- 1.786 · 1.786
- BRN
- 1809817 · 1809817
- Major Application
- PFAS testing
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
S - indicates a substance that is identified in a final Significant New Use Rule.
Substance: Methyl perfluorooctanoate
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29159000
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- F,Xi
- safety_code
- 24/25-26
- hazard_class
- FLAMMABLE
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Liver
- Hazard statements
- H302+H332-H318-H351-H360D-H362-H372
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
Chemistry & industry
Uses & manufacturing
Use Classification
PFAS -> PFcarboxylic acid ester
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing InformationOctanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, methyl ester: ACTIVE
Applications
UsesMethyl perfluorooctanoate may be employed in the following studies:Synthesis of monodisperse perfluoroalkyl N-polyethoxylated amides, potential nonionic fluorinated surfactants.To investigate the mutual solubility curves of fluorocarbon-hydrocarbon systems.Synthesis of fluorine-containing monomer, N-(5-hydroxypent-1-yl)perfluorooctaneamide.To investigate the vinyl ether formulations for use in step and flash imprint lithography.Preparation of 2-chloro-1,1-dicyano-2-(perfluoroheptyl)ethylene, a precursor for synthesizing perfluorocarbon-soluble dyes.
General DescriptionMethyl perfluorooctanoate (MePFOA) is reported to be formed during storage of perfluorooctanoic acid (PFOA) in methanol. Its physical properties like density, boiling point and refractive index have been determined experimentally.
Upstream & downstream products
Upstream raw materials
Related reactions
5 records
Compound notes
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