2,6-Bis(1,1-dimethylethyl)-4-(1-oxopropyl)phenol
Basic information
- CAS
14035-34-8- Standard SMILES
CCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
JGJQYHBWTHQSPR-UHFFFAOYSA-N- Molecular formula
- C17H26O2
- Average molar mass
- 262.4 g/mol
- Monoisotopic mass
- 262.19328007
Names & identifiers
- Preferred name
- 2,6-Bis(1,1-dimethylethyl)-4-(1-oxopropyl)phenol
- IUPAC
- 1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
- English name
- 1-Propanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-
- Molecular formula
- C17H26O2
- Molecular weight
- 262.39
Names & synonyms
2,6-Bis(1,1-dimethylethyl)-4-(1-oxopropyl)phenolDTXSID60880688RefChem:1060210DTXCID9010220521-(3,5-di-tert-butyl-4-hydroxyphenyl)propan-1-one14035-34-83,5-Di-tert-butyl-4-hydroxypropiophenoneJ3A8DJ4HK52,6-Di-tert-butyl-4-propionylphenolUNII-J3A8DJ4HK51-Propanone, 1-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)1-(3,5-Ditert-butyl-4-hydroxyphenyl)-1-propanone
Show more names
1-Propanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-
CBDivE_0155521-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-oneCHEMBL97835SCHEMBL1928189SCHEMBL10902303MFCD00432959AKOS005615617NS00076529
Database identifiers
- CAS
14035-34-8- PubChem CID
- 616172
- DTXSID
DTXSID60880688- ChEMBL
CHEMBL97835- UNII
- J3A8DJ4HK5
- EC Number
- 104-812-7
- Nikkaji
- J3.282.641E
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Melting point
- 136 °C · 136 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 325 · 325.0±37.0 °C(Predicted)
- Density
- 0.974 · 0.974±0.06 g/cm3(Predicted)
- pka
- 8.71 · 8.71±0.70(Predicted)
- FDA UNII
- 3 A8DJ4HK5 · J3A8DJ4HK5
Related reactions
3 records
Compound notes
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