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| CAS No.: | 4316-42-1 |
|---|---|
| Name: | 1-Butylimidazole |
| Article Data: | 81 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H12N2 |
| Molecular Weight: | 124.186 |
| Synonyms: | Imidazole, 1-butyl- (6CI,7CI,8CI);1-Butyl-1H-imidazole;Butylimidazole;N-Butyl-1H-imidazole;N-Butylimidazole;NSC 158165;1H-Imidazole,1-butyl-; |
| EINECS: | 224-335-9 |
| Density: | 0.94 g/cm3 |
| Melting Point: | 72oC |
| Boiling Point: | 244.8 °C at 760 mmHg |
| Flash Point: | 97.2 °C |
| Appearance: | colorless to light yellow colored liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 37/38-41 |
| Safety: | 26-39 |
| Transport Information: | UN 2690 6.1/PG 2 |
| PSA: | 17.82000 |
| LogP: | 1.68320 |
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- 4316-42-1
1-Butylimidazole
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water | 95% |
| Conditions | Yield |
|---|---|
| With propan-1-ol; sodium Heating; | 90% |
| With potassium hydroxide In acetonitrile for 4h; Heating; | 85% |
| With potassium hydroxide In N,N-dimethyl-formamide at 120℃; for 16h; Schlenk technique; | 84% |
| Conditions | Yield |
|---|---|
| With tributylphosphine; diamide In benzene at 60℃; Mitsunobu alkylation; | 89% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In tetrahydrofuran; water for 12h; Reflux; | 86% |
| Stage #1: 1H-imidazole With sodium ethanolate Stage #2: n-Butyl chloride | |
| With tetrabutylammomium bromide; sodium hydroxide In water at 100℃; for 15h; | 78 %Chromat. |
| With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In tetrahydrofuran; water at 20℃; for 24h; | |
| Stage #1: 1H-imidazole With sodium hydroxide In toluene for 24h; Reflux; Dean-Stark; Stage #2: n-Butyl chloride In acetonitrile at 20℃; for 17h; |
| Conditions | Yield |
|---|---|
| In chloroform; water at 25℃; for 17h; | 84% |
- 10583-85-4
1-butylimidazole-2-thione
- 4316-42-1
1-Butylimidazole
| Conditions | Yield |
|---|---|
| With dibenzoyl peroxide In tetrahydrofuran | 81% |
| Conditions | Yield |
|---|---|
| With phosphoric acid; ammonium chloride at 90 - 95℃; for 0.166667h; pH 2; | 55% |
| With ammonium hydroxide In methanol; water at 50 - 75℃; for 3h; | 50% |
- 930-69-8
sodium thiophenolate
- 174501-65-6
1-butyl-3-methylimidazolium Tetrafluoroborate
A
- 4316-42-1
1-Butylimidazole
B
- 1126-80-3
(n-butylthio)benzene
C
- 100-68-5
methyl-phenyl-thioether
| Conditions | Yield |
|---|---|
| at 225℃; microwave irradiation; | A n/a B 7% C 39% |
- 1002-69-3
decyl chloride
- 930-69-8
sodium thiophenolate
- 174501-65-6
1-butyl-3-methylimidazolium Tetrafluoroborate
A
- 4316-42-1
1-Butylimidazole
B
- 1126-80-3
(n-butylthio)benzene
C
- 100-68-5
methyl-phenyl-thioether
D
- 13910-18-4
(n-decylthio)benzene
| Conditions | Yield |
|---|---|
| at 200℃; microwave irradiation; | A n/a B 4% C 30% D 19% |
- 532-32-1
sodium benzoate
- 174501-65-6
1-butyl-3-methylimidazolium Tetrafluoroborate
A
- 93-58-3
benzoic acid methyl ester
B
- 4316-42-1
1-Butylimidazole
C
- 136-60-7
benzoic acid, butyl ester
| Conditions | Yield |
|---|---|
| at 225℃; microwave irradiation; | A 27% B n/a C 13% |
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Chemistry
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IUPAC Name: 1-Butylimidazole
Canonical SMILES: CCCCN1C=CN=C1
InChI: InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3
InChIKey: MCMFEZDRQOJKMN-UHFFFAOYSA-N
Molecular Weight: 124.18358 [g/mol]
Molecular Formula: C7H12N2
XLogP3-AA: 1.2
H-Bond Donor: 0
H-Bond Acceptor: 1
EINECS: 224-335-9
Index of Refraction: 1.508
Molar Refractivity: 39.07 cm3
Molar Volume: 131 cm3
Surface Tension: 33.8 dyne/cm
Density: 0.94 g/cm3
Flash Point: 97.2 °C
Enthalpy of Vaporization: 46.24 kJ/mol
Boiling Point: 244.8 °C at 760 mmHg
Vapour Pressure: 0.0465 mmHg at 25 °C
Appearance: colorless to light yellow colored liquid
Product Categories of 1-Butylimidazole (CAS NO.4316-42-1): Imidazoles; Building Blocks; Heterocyclic Building Blocks
Uses
1-Butylimidazole (CAS NO.4316-42-1) can be used in organic synthesis.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 37/38-41
R37/38:Irritating to respiratory system and skin.
R41:Risk of serious damage to the eyes.
Safety Statements: 26-39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S39:Wear eye / face protection.
RIDADR: UN 2690 6.1/PG 2
WGK Germany: 3
HazardClass: 6.1
PackingGroup of 1-Butylimidazole (CAS NO.4316-42-1): II
Specification
1-Butylimidazole (CAS NO.4316-42-1), its Synonyms are 1-N-Butylimidazole ; 1H-Imidazole, 1-butyl- .