3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-one
Basic information
- CAS
80793-21-1- Standard SMILES
CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
IWJCXMJWFQQWED-UHFFFAOYSA-N- Molecular formula
- C8H3F13O
- Average molar mass
- 362.09 g/mol
- Monoisotopic mass
- 361.9976308
Names & identifiers
- Preferred name
- 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-one
- IUPAC
- 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-one
- English name
- 1H,1H,1H-PERFLUOROOCTAN-2-ONE
- Molecular formula
- C8H3F13O
- Molecular weight
- 362.09
Names & synonyms
80793-21-13,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-oneDTXSID80895471RefChem:270035DTXCID101324987METHYL PERFLUOROHEXYL KETONE1H,1H,1H-Perfluorooctan-2-oneMETHYL PERFLUORO-N-HEXYL KETONEMFCD00401622C8H3F13OSCHEMBL16172576IWJCXMJWFQQWED-UHFFFAOYSA-N
Show more names
Methylperfluorohexylketone3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUORO-2-OCTANONE2-Octanone, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
AKOS016015306NS00111739
Database identifiers
- CAS
80793-21-1- PubChem CID
- 2776293
- DTXSID
DTXSID80895471- Nikkaji
- J619.134G
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 445
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
Physicochemical properties
- Boiling point
- 66 °C · 66°C 70mm
- EPA Substance Registry System
- 3 · 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-one (80793-21-1)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant
- HS Code
- 2914390090 · 2914390090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2914390090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
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Compound notes
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