Methyl 6,6,6-trifluoro-5-oxohexanoate
Basic information
- CAS
1161004-61-0- Standard SMILES
COC(=O)CCCC(=O)C(F)(F)F- InChIKey
LXBQVXIGYLVDLU-UHFFFAOYSA-N- Molecular formula
- C7H9F3O3
- Average molar mass
- 198.14 g/mol
- Monoisotopic mass
- 198.05037863
Names & identifiers
- Preferred name
- Methyl 6,6,6-trifluoro-5-oxohexanoate
- IUPAC
- methyl 6,6,6-trifluoro-5-oxohexanoate
- English name
- Methyl6,6,6-trifluoro-5-oxohexanoate
- Molecular formula
- C7H9F3O3
- Molecular weight
- 198.14
Names & synonyms
Methyl 6,6,6-trifluoro-5-oxohexanoate1161004-61-0Methyl6,6,6-trifluoro-5-oxohexanoateSCHEMBL16540471DTXSID60659295LXBQVXIGYLVDLU-UHFFFAOYSA-NDB-352113Hexanoic acid, 6,6,6-trifluoro-5-oxo-, methyl ester
Database identifiers
- CAS
1161004-61-0- PubChem CID
- 44545339
- DTXSID
DTXSID60659295- Nikkaji
- J2.716.346G
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 186.3 · 186.3±35.0 °C(Predicted)
- Density
- 1.23 · 1.230±0.06 g/cm3(Predicted)
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Compound notes
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