3-Heptene-2,6-diol,1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)-, (3e)-
Basic information
- CAS
54912-87-7- Standard SMILES
OC(C=CCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F- InChIKey
VAKDPITXIDWRMQ-UHFFFAOYSA-N- Molecular formula
- C9H6F12O2
- Average molar mass
- 374.12 g/mol
- Monoisotopic mass
- 374.0176174
Names & identifiers
- Preferred name
- 3-Heptene-2,6-diol,1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)-, (3e)-
- IUPAC
- 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
- English name
- 1,1,1,7,7,7-Hexafluoro-2,6-bis(trifluoromethyl)-3-heptene-2,6-diol
- Molecular formula
- C9H6F12O2
- Molecular weight
- 374.12
Names & synonyms
3-Heptene-2,6-diol,1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)-, (3e)-SCHEMBL58466871,1,1,7,7,7-HEXAFLUORO-2,6-BIS(TRIFLUOROMETHYL)-3-HEPTENE-2,6-DIOLVAKDPITXIDWRMQ-UHFFFAOYSA-NDTXSID10104368416202-99-6DS-000054DS-004841NS000588923-Heptene-2,6-diol,1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)-, (3z)-1,1,5,5-Tetrakis(trifluoromethyl)-2-pentene-1,5-diol1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
Show more names
3-Heptene-2,6-diol, 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)-
Database identifiers
- CAS
54912-87-7- PubChem CID
- 328869
- DTXSID
DTXSID101043684
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
PFASPFAS -> Other/unspecified
Physicochemical properties
- Boiling point
- 95 °C · 95 °C(Press: 29 Torr)
- Density
- 1.616 · 1.616±0.06 g/cm3(Predicted)
- pka
- 8.57 · 8.57±0.29(Predicted)
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Compound notes
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