2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl hexadecanoate
Basic information
- CAS
111918-97-9- Standard SMILES
CCCCCCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
UVEQCEJZVJUIQQ-UHFFFAOYSA-N- Molecular formula
- C24H33F15O2
- Average molar mass
- 638.5 g/mol
- Monoisotopic mass
- 638.2241027
Names & identifiers
- Preferred name
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl hexadecanoate
- IUPAC
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hexadecanoate
- English name
- Hexadecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester
- Molecular formula
- C24H33F15O2
- Molecular weight
- 638.49
Names & synonyms
111918-97-92,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hexadecanoateDTXSID10336766RefChem:242669DTXCID00287854UVEQCEJZVJUIQQ-UHFFFAOYSA-NHexadecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl esterNS001091372,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl palmitate #Hexadecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester
Database identifiers
- CAS
111918-97-9- PubChem CID
- 536141
- DTXSID
DTXSID10336766
Properties
Computed structural properties
- XLogP
- 12.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 22
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 780
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
Physicochemical properties
- Boiling point
- 412.5 · 412.5±45.0 °C(Predicted)
- Density
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 2 · 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hexadecanoate (111918-97-9)
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
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Related reactions
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Compound notes
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