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| CAS No.: | 78-81-9 |
|---|---|
| Name: | Isobutylamine |
| Article Data: | 131 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H11N |
| Molecular Weight: | 73.138 |
| Synonyms: | Isobutylamine(8CI);1-Amino-2-methylpropane;2-Methyl-1-aminopropane;2-Methyl-1-propanamine;2-Methylpropanamine;2-Methylpropylamine;3-Methyl-2-propylamine;Monoisobutylamine;NSC 8028;Valamine;iso-Butylamine; |
| EINECS: | 201-145-4 |
| Density: | 0.741 g/cm3 |
| Melting Point: | -85 °C(lit.) |
| Boiling Point: | 67.7 °C at 760 mmHg |
| Flash Point: | 15°F |
| Solubility: | Soluble in water |
| Appearance: | Clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 F, C
|
| Risk Codes: | 11-22-35 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 1214 3/PG 2 |
| PSA: | 26.02000 |
| LogP: | 1.30140 |
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| Conditions | Yield |
|---|---|
| With borane-ammonia complex In methanol; water at 20℃; for 0.0833333h; | 97% |
| With sodium tetrahydroborate In water at 95℃; for 1h; chemoselective reaction; | 88% |
| With sodium tetrahydroborate In water at 25℃; for 0.75h; Sonication; | 87% |
| Conditions | Yield |
|---|---|
| With hydrogen; Rhodium chloride tri(triphenylphosphine-meta-trisulfonate) In water for 15h; Ambient temperature; | 95% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; hydrogen In ethanol at 130℃; under 7500.75 Torr; for 16h; Autoclave; | 92% |
| With platinum(IV) oxide; ammonia Hydrogenation; | |
| With ammonia; water; nickel at 60 - 90℃; under 80905.8 Torr; Hydrogenation; | |
| With ammonia; hydrogen; nickel at 130 - 140℃; |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; nickel(II) chloride hexahydrate In water at 20℃; for 3h; Inert atmosphere; Green chemistry; | 92% |
| Conditions | Yield |
|---|---|
| With hydrogen In para-xylene; isopropyl alcohol at 25℃; under 760.051 Torr; for 23h; Reagent/catalyst; | A 91% B 8% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; hydrogen In ethanol at 130℃; under 7500.75 Torr; for 12h; Autoclave; | A 15.5% B 70% |
- 78-81-9
isobutylamine
| Conditions | Yield |
|---|---|
| In methanol; water at 20℃; for 72h; Hydrolysis; | 67% |
| Conditions | Yield |
|---|---|
| Stage #1: L-valine With cyclopentyl methyl ether; ammonia at 200℃; under 4500.45 Torr; Sealed tube; Green chemistry; Stage #2: With cyclopentyl methyl ether; ammonia; hydrogen at 200℃; under 42004.2 Torr; for 6.5h; Cooling with ice; Green chemistry; | A 5% B 50% C 7% |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; hydrogen; nickel dichloride In tert-butyl alcohol at 70℃; under 760.051 Torr; for 12h; | A 48% B 18% C 4% |
- 78-84-2
isobutyraldehyde
A
- 110-96-3
diisobutylamine
B
- 78-82-0
Isobutyronitrile
C
- 1116-40-1
triisobutylamine
D
- 6898-82-4
N-isobutylideneisobutylamine
E
- 78-81-9
isobutylamine
| Conditions | Yield |
|---|---|
| With ammonia; hydrogen; palladium on activated charcoal at 180℃; under 760 Torr; Product distribution; Mechanism; other catalyst, temperature;; | A 47.1% B 3% C 5.7% D 6.1% E 19.9% |
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Consensus Reports
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
The Isobutylamine is one of the four isomeric amines of butane, the others being n-butylamine, sec-butylamine and tert-butylamine. The IUPAC name of this chemical is 2-methylpropan-1-amine. With the CAS registry number 78-81-9, it is also named as 1-Propanamine, 2-methyl-. And it is clear colorless to slightly yellow liquid with a fishlike odor that is soluble in water, alcohol and ether. In addition, Isobutylamine neutralizes acids in exothermic reactions to form salts plus water. Moreover, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.35; (4)ACD/LogD (pH 7.4): -2.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.403; (13)Molar Refractivity: 24.07 cm3; (14)Molar Volume: 98.6 cm3; (15)Polarizability: 9.54×10-24 cm3; (16)Surface Tension: 23.7 dyne/cm; (17)Enthalpy of Vaporization: 30.61 kJ/mol; (18)Vapour Pressure: 144 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 73.089149; (21)MonoIsotopic Mass: 73.089149; (22)Topological Polar Surface Area: 26; (23)Heavy Atom Count: 5; (24)Complexity: 17.6.
Preparation of Isobutylamine: It can be obtained by catalytic hydrogenation of isobutylaldehyde and ammonia.
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Uses of Isobutylamine: It can be used in the production of pesticides, corrosion inhibitors, rubber chemicals, mineral flotation agents, gasoline earthquake, polymerization catalyst and stabilizer. And it also can react with succinic acid anhydride to get N-isobutyl-succinimide. This reaction needs reagent TaCl5-silica gel and solvent solid matrix by irradiation. The reaction time is 6 min. The yield is 78 %.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable and harmful if swallowed. And it also can cause severe burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:NCC(C)C
2. InChI:InChI=1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 224mg/kg (224mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA BEHAVIORAL: ANTIPSYCHOTIC | Toxicology and Applied Pharmacology. Vol. 63, Pg. 150, 1982. |