Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutyrate
Basic information
- CAS
649-67-2- Standard SMILES
CCOC(=O)CC(C)(O)C(F)(F)F- InChIKey
IYEGWOWSOYOERF-UHFFFAOYSA-N- Molecular formula
- C7H11F3O3
- Average molar mass
- 200.16 g/mol
- Monoisotopic mass
- 200.06602869
Names & identifiers
- Preferred name
- Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutyrate
- IUPAC
- ethyl 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
- English name
- Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutyrate
- Molecular formula
- C7H11F3O3
- Molecular weight
- 200.16
Names & synonyms
649-67-2Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutyrateethyl 4,4,4-trifluoro-3-hydroxy-3-methylbutanoateMFCD07784252ethyl 4,4,4-trifluoro-3-hydroxy-3-methyl-butanoateEthyl 3-hydroxy-3-methyl-4,4,4-trifluorobutanoateSCHEMBL2741021DTXSID70663080IYEGWOWSOYOERF-UHFFFAOYSA-NSBB092571AKOS037621900Ethyl3-hydroxy-3-methyl-4,4,4-trifluorobutyrate
Show more names
Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutanoate 97%
Butanoic acid, 4,4,4-trifluoro-3-hydroxy-3-methyl-, ethyl ester
Database identifiers
- CAS
649-67-2- PubChem CID
- 45075668
- DTXSID
DTXSID70663080
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Boiling point
- 176 °C · 176 °C
- Density
- 1.2207 g/cm3 · 1.2207 g/cm3(Temp: 25 °C)
- pka
- 11.74 · 11.74±0.29(Predicted)
- form
- liquid
- color
- Clear
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- HS Code
- 2918199890 · 2918199890
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
- 2918199890
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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