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CAS No.: | 2725-53-3 |
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Name: | 5-TERT-BUTYL-2-HYDROXY-BENZALDEHYDE |
Article Data: | 66 |
Molecular Structure: | |
Formula: | C11H14O2 |
Molecular Weight: | 178.231 |
Synonyms: | Salicylaldehyde,5-tert-butyl- (6CI,7CI);2-Hydroxy-5-tert-butylbenzaldehyde;5-(1,1-Dimethylethyl)salicylaldehyde;5-tert-Butyl-2-hydroxybenzaldehyde;5-tert-Butylsalicylaldehyde; |
Density: | 1.072 |
Melting Point: | 100-103 °C |
Boiling Point: | 252.054 °C at 760 mmHg |
Flash Point: | 103.964 °C |
Safety: | 23-24/25 |
PSA: | 37.30000 |
LogP: | 2.50220 |
Conditions | Yield |
---|---|
With triethylamine; magnesium chloride In acetonitrile for 3h; Heating; | 98% |
With triethylamine; magnesium chloride In acetonitrile for 3h; Reflux; | 98% |
With triethylamine; magnesium chloride In acetonitrile for 8h; Reflux; | 96% |
Conditions | Yield |
---|---|
With trifluoroacetic acid at 80℃; for 24h; Inert atmosphere; | 61.06% |
Stage #1: para-tert-butylphenol; hexamethylenetetramine With trifluoroacetic acid at 120℃; for 0.5h; Microwave irradiation; Stage #2: With water; potassium carbonate | 46% |
With trifluoroacetic acid for 1.5h; Heating; | 29% |
With acetic acid | |
With boric acid; glycerol |
Conditions | Yield |
---|---|
With sodium hydroxide In water for 8h; Inert atmosphere; Reflux; | 42.5% |
With sodium hydroxide In methanol; water at 65℃; for 2h; | 27.3% |
With sodium hydroxide In methanol; water at 65 - 70℃; for 3h; | 25% |
2-aminomethyl-4-tert-butyl-phenol
2-hydroxy-5-t-butylbenzaldehyde
Conditions | Yield |
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With hexamethylenetetramine In acetic acid for 4h; Heating; | 17% |
Conditions | Yield |
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Stage #1: para-tert-butylphenol With magnesium methanolate In methanol; toluene for 1h; Heating; Stage #2: (CH2O)x In toluene at 110℃; for 3h; Stage #3: With sulfuric acid In toluene at 60℃; for 1.5h; |
Conditions | Yield |
---|---|
In methanol; toluene for 3h; Heating; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: zinc chloride / 180 °C 2: NaOH; water View Scheme |
Conditions | Yield |
---|---|
With chloroform; potassium hydroxide In water at 60℃; for 15h; Reimer-Tiemann Phenol Formylation; |
Conditions | Yield |
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With triethylamine; magnesium chloride In tetrahydrofuran for 5h; Inert atmosphere; Reflux; |
2-hydroxy-5-t-butylbenzaldehyde
tert-butyldimethylsilyl chloride
5-(tert-butyl)-2-((tert-butyldimethylsilyl)oxy)benzaldehyde
Conditions | Yield |
---|---|
With 1H-imidazole In N,N-dimethyl-formamide for 15h; | 100% |
With 1H-imidazole In dichloromethane at 0℃; Sealed tube; | |
With 1H-imidazole In dichloromethane at 0℃; Sealed tube; | |
With dmap; triethylamine In dichloromethane at 20℃; for 24h; Inert atmosphere; | |
With 1H-imidazole In N,N-dimethyl-formamide |
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The 5-tert-Butylsalicylaldehyde with cas registry number of 2725-53-3 is a kind of Aromatic compounds. Both its systematic name and IUPAC name are the same which is called 5-tert-butyl-2-hydroxybenzaldehyde. This chemical has irritation. Therefore, avoid contact with skin and eyes. And do not breathe vapour.
The physical properties about this chemical are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.443; (4)ACD/LogD (pH 7.4): 3.402; (5)ACD/BCF (pH 5.5): 243.676; (6)ACD/BCF (pH 7.4): 221.363; (7)ACD/KOC (pH 5.5): 1777.984; (8)ACD/KOC (pH 7.4): 1615.178; (9)#H bond acceptors: 2#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 53.275 cm3; (13)Molar Volume: 166.217 cm3; (14)Surface Tension: 39.003 dyne/cm; (15)Density: 1.072 g/cm3; (16)Flash Point: 103.964 °C; (17)Enthalpy of Vaporization: 50.918 kJ/mol; (18)Boiling Point: 252.054 °C at 760 mmHg; (19)Vapour Pressure: 0.012 mmHg at 25°C ; (20)Refractive index: n20/D 1.539(lit.).
Preparation of 5-tert-Butylsalicylaldehyde: it can be made by reaction of formaldehyde with 4-tert-butyl-phenol. The reaction will need reagents triethylamine, anhyd. MgCl2 and solvent acetonitrile at the condition of heating. The reaction time is 3 hours with 98% yield.
Uses of 5-tert-Butylsalicylaldehyde: it react with 2,2-dimethoxy-propane to produce 6-tert-butyl-2,4-dimethoxy-2-methyl-chroman. The reaction is a type of Condensation which needs reagent I2 and solvent CH2Cl2 with reaction time of 0.5 hour. The yield is about 83%.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1ccc(c(c1)C=O)O;
(2)InChI: InChI=1/C11H14O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h4-7,13H,1-3H3;
(3)InChIKey: ZVCQQLGWGRTXGC-UHFFFAOYAF