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CAS No.: | 68282-49-5 |
---|---|
Name: | 2-Butyl-1H-imidazole-4-carbaldehyde |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C8H12N2O |
Molecular Weight: | 152.196 |
Synonyms: | 1H-Imidazole-4-carboxaldehyde,2-butyl- (9CI);2-Butyl-1H-imidazole-4-carboxaldehyde;2-Butyl-1H-imidazole-5-carboxaldehyde;2-Butyl-3H-imidazole-4-carboxaldehyde;2-Butyl-4-formylimidazole;2-Butyl-5-formylimidazole;2-n-Butyl-4-formylimidazole;2-n-Butyl-4-imidazolecarboxaldehyde;2-n-Butyl-5-imidazolecarboxaldehyde;2-butyl-1H-imidazole-5-carbaldehyde;1H-imidazole-5-carboxaldehyde, 2-butyl-; |
EINECS: | 614-393-7 |
Density: | 1.099 g/cm3 |
Melting Point: | 118-119 oC |
Boiling Point: | 359.1 °C at 760 mmHg |
Flash Point: | 174.8 °C |
Appearance: | white solid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 45.75000 |
LogP: | 1.56480 |
2-butyl-5-hydroxymethyl-1H-imidazole
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
With oxygen; 2percent V/C In various solvent(s) at 105℃; under 750.075 Torr; for 6h; | 100% |
With manganese(IV) oxide In dichloromethane Oxidation; |
bismuth
sulfuric acid
pyrographite
2-butyl-5-hydroxymethyl-1H-imidazole
platinum
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
With sodium hydroxide In water | 100% |
With sodium hydroxide In water | 98.2% |
With sodium hydroxide In methanol; water | 94.5% |
bismuth
pyrographite
2-butyl-5-hydroxymethyl-1H-imidazole
4-methyl-2-pentanone
platinum
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
With sodium hydroxide In dodecane; water | 90% |
bismuth
pyrographite
2-butyl-5-hydroxymethyl-1H-imidazole
4-methyl-2-pentanone
platinum
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
With sodium hydroxide In dodecane; water | 88.2% |
2-n-butyl-4-chloro-1H-imidazol-5-carboxaldehyde
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
Stage #1: 2-n-butyl-4-chloro-1H-imidazol-5-carboxaldehyde With hydrogen; triethylamine; palladium 10% on activated carbon In methanol at 20 - 25℃; under 2942.29 - 3677.86 Torr; for 8 - 10h; Stage #2: With hydrogenchloride In water at 25 - 30℃; pH=1.2; Stage #3: With sodium carbonate In water pH=6.8 - 7.5; Product distribution / selectivity; | 74% |
2-n-butyl-4-(hydroxymethyl)imidazole
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
With sodium hydroxide; bismuth(III) sulfate; dihydrogen peroxide; platinum on carbon In water at 20 - 62℃; for 3.5 - 4.5h; Product distribution / selectivity; | 61% |
2-butyl-1H-imidazole
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: H2O 2: MnO2 / CH2Cl2 View Scheme | |
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 1.2: 2 h / 0 - 25 °C 2.1: n-butyllithium / tetrahydrofuran / -78 °C / Inert atmosphere 2.2: -78 - -50 °C / Inert atmosphere 2.3: 2 h / 0 - 25 °C View Scheme |
pentanonitrile
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 72 percent / hydrogen chloride / 18 h / 0 - 15 °C 2: 75 percent / NH3 / 60 °C / high pressure 3: MnO2 / CH2Cl2 View Scheme |
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
With hydrogenchloride; n-butyllithium In tetrahydrofuran; hexane; N,N-dimethyl-formamide |
2-butyl-3-dimethylaminosulfonylimidazole
N,N-dimethyl-formamide
2-butyl-1H-imidazole-5-carboxaldehyde
Conditions | Yield |
---|---|
Stage #1: 2-butyl-3-dimethylaminosulfonylimidazole With n-butyllithium In tetrahydrofuran at -78℃; Inert atmosphere; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78 - -50℃; Inert atmosphere; Stage #3: With hydrogenchloride In tetrahydrofuran; water at 0 - 25℃; for 2h; |
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The 1H-Imidazole-5-carboxaldehyde,2-butyl-, with the CAS registry number 68282-49-5, has the systematic name of 2-butyl-1H-imidazole-5-carbaldehyde. And the molecular formula of this chemical is C8H12N2O. It belongs to the product categories of Imidazol and Benzimidazole.
The physical properties of 1H-Imidazole-5-carboxaldehyde,2-butyl- are as following: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 1.74; (6)ACD/BCF (pH 7.4): 1.82; (7)ACD/KOC (pH 5.5): 51.19; (8)ACD/KOC (pH 7.4): 53.44; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 44.34 cm3; (15)Molar Volume: 138.4 cm3; (16)Polarizability: 17.57×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 174.8 °C; (20)Enthalpy of Vaporization: 60.46 kJ/mol; (21)Boiling Point: 359.1 °C at 760 mmHg; (22)Vapour Pressure: 2.44E-05 mmHg at 25°C.
Uses of 1H-Imidazole-5-carboxaldehyde,2-butyl-: It can react with 2,2-dimethyl-propionic acid chloromethyl ester to produce 2,2-dimethyl-propionic acid 2-butyl-4-formyl-imidazol-1-ylmethyl ester. This reaction will need reagent K2CO3 and solvent dimethylformamide. The reaction time is 22 hours with temperature of 25°C, and the yield is about 99%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cnc(n1)CCCC
(2)InChI: InChI=1/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
(3)InChIKey: PTHGVOCFAZSNNA-UHFFFAOYAB