2-tert-Butyl-4-isopropylphenol
Basic information
- CAS
7597-97-9- Standard SMILES
CC(C)c1ccc(O)c(C(C)(C)C)c1- InChIKey
KXLQULHLCDGRKG-UHFFFAOYSA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Names & identifiers
- Preferred name
- 2-tert-Butyl-4-isopropylphenol
- IUPAC
- 2-tert-butyl-4-propan-2-ylphenol
- English name
- 2-tert-butyl-4-isopropylphenol
- Molecular formula
- C13H20O
- Molecular weight
- 192.3
Names & synonyms
2-tert-Butyl-4-isopropylphenolPhenol, 2-tert-butyl-4-isopropyl-Phenol, 2-(tert-butyl)-4-isopropyl-Phenol, 2-(1,1-dimethylethyl)-4-(1-methylethyl)-EINECS 231-503-5NSC 408006BRN 2360817AI3-19841RO22G228Y9NSC-408006UNII-RO22G228Y9DTXSID70226876
Show more names
Thymol Impurity?41Phenol,2-(1,1-dimethylethyl)-4-(1-methylethyl)-
4-ISOPROPYL-2-TERT-BUTYLPHENOL2-(1,1-DIMETHYLETHYL)-4-(1-METHYLETHYL)PHENOLRefChem:89407DTXCID00149367Phenol, 2-(1,1-dimethylethyl)-4-(1-methylethyl)-(9CI)231-503-57597-97-92-tert-butyl-4-propan-2-ylphenol
Database identifiers
- CAS
7597-97-9- PubChem CID
- 24240
- DTXSID
DTXSID70226876- UNII
- RO22G228Y9
- EC Number
- 231-503-5
- Nikkaji
- J50.117D
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 103 °C · 103 °C(Press: 2 Torr)
- Density
- 0.939 · 0.939±0.06 g/cm3(Predicted)
- pka
- 11.62 · 11.62±0.18(Predicted)
- FDA UNII
- 22 G228Y9 · RO22G228Y9
- RIDADR
- 3077 · 3077
- HazardClass
- 9 · 9
- PackingGroup
- III
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
- ridadr
- 3077
- hazard_class
- 9
- packing_group
- III
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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