Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate
Basic information
- CAS
49676-56-4- Standard SMILES
C=C(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
INMZEORJCBRDMK-UHFFFAOYSA-N- Molecular formula
- C21H12F26O4
- Average molar mass
- 822.3 g/mol
- Monoisotopic mass
- 822.0320411
Names & identifiers
- Preferred name
- Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate
- IUPAC
- bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate
- English name
- Bis(1H,1H,2H,2H-perfluorooctyl)itaconate
- Molecular formula
- C21H12F26O4
- Molecular weight
- 822.28
Names & synonyms
49676-56-4DTXSID10896057bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioateRefChem:329676DTXCID801325550Bis(1H,1H,2H,2H-perfluorooctyl)itaconateSCHEMBL2527432INMZEORJCBRDMK-UHFFFAOYSA-NNS00109384Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl) 2-Methylenesuccinate
Database identifiers
- CAS
49676-56-4- PubChem CID
- 45075704
- DTXSID
DTXSID10896057- Nikkaji
- J1.650.280D
Properties
Computed structural properties
- XLogP
- 10.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 30
- Rotatable bonds
- 19
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,280
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Physicochemical properties
- EPA Substance Registry System
- Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate (49676-56-4)
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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