| Identification | More | [Name]
3-tert-Butylphenol | [CAS]
585-34-2 | [Synonyms]
3-TERT-BUTYLPHENOL
M-T-BUTYLPHENOL
M-TERT-BUTYLPHENOL
PHENOL, 3-(1,1-DIMETHYLETHYL)-
3-(1,1-dimethylethyl)-pheno
3-(1,1-dimethylethyl)-Phenol
3-t-Butylphenol
Phenol, 3-tert-butyl-
3-tert-Butylphenol,99%
Phenol, m-tert-butyl-
3-TERT-BUTYLPHENOL 98+%
3-TERT-BUTYL-PHENYLAMINE
5-tert-Butyl-1-hydroxybenzene | [EINECS(EC#)]
209-553-4 | [Molecular Formula]
C10H14O | [MDL Number]
MFCD00002300 | [Molecular Weight]
150.22 | [MOL File]
585-34-2.mol |
| Chemical Properties | Back Directory | [Appearance]
WHITE TO ALMOST WHITE CRYSTALLINE POWDER | [Melting point ]
44-46 °C (lit.) | [Boiling point ]
125-130 °C/20 mmHg (lit.) | [density ]
0.9688 (estimate) | [refractive index ]
1.5108 (estimate) | [Fp ]
228 °F
| [storage temp. ]
Inert atmosphere,Room Temperature | [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [Water Solubility ]
Practically insoluble in water | [form ]
Crystalline Powder | [pka]
10.12(at 25℃) | [color ]
White to almost white | [InChIKey]
CYEKUDPFXBLGHH-UHFFFAOYSA-N | [LogP]
3.300 | [CAS DataBase Reference]
585-34-2(CAS DataBase Reference) | [NIST Chemistry Reference]
Phenol, m-tert-butyl-(585-34-2) | [EPA Substance Registry System]
585-34-2(EPA Substance) |
| Questions And Answer | Back Directory | [Synthesis]
Methyl trifluoromethanesulfonate (0.88 mmol) was added to a solution of 2-(3-(pentane-3-yl)phenoxy)pyridine in dry toluene, and the solution was stirred at 100°C for 2 hours under N2 atmosphere. The reaction mixture was cooled to ambient temperature, the solvent was evaporated under vacuum, the crude product was dissolved in dry methanol, and a solution of metallic sodium (12 mmol) in dry methanol was added under N2 atmosphere. The reaction mixture was heated to reflux for 15 minutes, and then cooled to room temperature. After the reaction was complete, the solvent was evaporated under vacuum and water (70 mL) was added. The reaction mixture was extracted with ethyl acetate (50 mL × 3), the combined organic layers were dried on anhydrous Na2SO4, the solution was concentrated under vacuum, and the residue was purified by silica gel column chromatography (PE/EtOAc 6:1 as eluent) to give 3-tert-butylphenol.
 Figure 3. Synthetic Route of 3-tert-Butylphenol |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS05 | [Signal word ]
Danger | [Hazard statements ]
H314 | [Precautionary statements ]
P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363 | [Hazard Codes ]
C | [Risk Statements ]
R34:Causes burns.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S27:Take off immediately all contaminated clothing .
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . | [RIDADR ]
UN 2430 8/PG 3
| [WGK Germany ]
3
| [TSCA ]
Yes | [HazardClass ]
8 | [PackingGroup ]
III | [HS Code ]
29071990 |
| Hazard Information | Back Directory | [Chemical Properties]
WHITE TO ALMOST WHITE CRYSTALLINE POWDER | [Uses]
3-tert-Butylphenol has been used to study the effect of alkyl group on the phenol ring on the estrogenic potency of alkylphenolic compounds in the yeast screen. | [Definition]
ChEBI: 3-tert-Butylphenol is an alkylbenzene. | [Synthesis Reference(s)]
Journal of the American Chemical Society, 83, p. 2507, 1961 DOI: 10.1021/ja01472a021 | [General Description]
3-tert-Butylphenol undergoes stereoselective hydrogenation over charcoal-supported rhodium catalyst in supercritical carbon dioxide solvent. |
|
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