Propiophenone, 5-tert-butyl-2-hydroxy-
Basic information
- CAS
22362-62-5- Standard SMILES
CCC(=O)c1ccc(C(C)(C)C)cc1O- InChIKey
UMULQXUXUAKYCY-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- Propiophenone, 5-tert-butyl-2-hydroxy-
- IUPAC
- 1-(4-tert-butyl-2-hydroxyphenyl)propan-1-one
- English name
- 1-(2-hydroxy-4-tert-butyl-phenyl)propan-1-one
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
25441-52-522362-62-5Propiophenone, 5-tert-butyl-2-hydroxy-Propiophenone, 4-tert-butyl-2-hydroxy-1-(2-hydroxy-4-tert-butylphenyl)propan-1-one1-(4-tert-butyl-2-hydroxyphenyl)propan-1-oneDTXSID70945015Propiophenone, 4-tert-butyl-2-hydroxy-,1-(2-hydroxy-4-tert-butyl-phenyl)propan-1-one1-[3-(1,1-Dimethylethyl)-2-hydroxyphenyl]-1-propanone1-Propanone, 1-[3-(1,1-dimethylethyl)-2-hydroxyphenyl]-
Database identifiers
- CAS
22362-62-5、25441-52-5- PubChem CID
- 140909
- DTXSID
DTXSID70945015
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 36 °C · 36°C
- Boiling point
- 268.513 · 268.513±20.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.018 · 1.018±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.621 · 9.621±0.40(predicted)
Chemistry & industry
Preparation methods
PreparationObtained by Fries rearrangement of 2-tertbutylphenyl propionate, with titanium tetrachloride in nitromethane or nitrobenzene at 20° for 24 h (15–17%) or without solvent at 100° for 2 h (21%) with niobium pentachloride in nitromethane at 20° for 6 h (26%) with tantalum pentachloride in nitromethane at 20° for 2 h (15%).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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