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CAS No.: | 3470-98-2 |
---|---|
Name: | 1-Butylpyrrolidin-2-one |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C8H15NO |
Molecular Weight: | 141.213 |
Synonyms: | 1-Butyl-2-pyrrolidinone;1-Butyl-2-pyrrolidone;N-Butyl-2-pyrrolidinone;N-Butyl-2-pyrrolidone;N-Butylbutyrolactam;N-Butylpyrrolidinone;N-Butylpyrrolidone; |
EINECS: | 222-437-8 |
Density: | 0.961 g/cm3 |
Boiling Point: | 243.8 °C at 760 mmHg |
Flash Point: | 103 °C |
Solubility: | 1000g/L at 20℃ |
Appearance: | corlorless clear liquid |
Safety: | 23-24/25 |
PSA: | 20.31000 |
LogP: | 1.34680 |
Conditions | Yield |
---|---|
With hydrogen; sodium sulfate; palladium on activated charcoal In ethyl acetate at 100℃; under 30002.4 Torr; for 4h; | 98% |
With hydrogen; sodium sulfate; palladium on activated charcoal In ethyl acetate at 100℃; under 30002.4 Torr; for 4h; | 98% |
Conditions | Yield |
---|---|
With tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction; | 95% |
Conditions | Yield |
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With tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction; | 93% |
1-(1-butenyl)-pyrrolidone
N-n-butyl-2-pyrrolidinone
Conditions | Yield |
---|---|
With oxygen; hydrazine hydrate; 7-(trifluoromethyl)-1,10-ethyleneisoalloxazinium chloride In water at 100℃; under 760.051 Torr; for 18h; | 93% |
Conditions | Yield |
---|---|
With N-benzyl-trimethylammonium hydroxide at 20℃; Neat (no solvent); chemoselective reaction; | 85% |
With tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction; | 55% |
With potassium hydroxide 1) DMSO, 100 deg C, 1 h, 2) DMSO, 1 d, RT; Yield given. Multistep reaction; |
Conditions | Yield |
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With sodium tetrahydroborate; carbonylhydridetris(triphenylphosphine)rhodium(I) In dichloromethane; isopropyl alcohol at 100℃; under 26220 Torr; for 24h; | 60% |
Conditions | Yield |
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With tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction; | 40% |
With sodium hydride Heating; | 33% |
Conditions | Yield |
---|---|
at 280℃; | |
at 300℃; |
Conditions | Yield |
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With tetraethylammonium fluoride 1.) DMF, RT, 20 Torr, 2.) RT; Yield given. Multistep reaction; |
Conditions | Yield |
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With p-nitrobenzenesulfonyl peroxide 1.) -78 deg C, dichloromethane, 2.) 25 deg C; Yield given. Multistep reaction; |
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The IUPAC name of 1-Butylpyrrolidin-2-one is 1-butylpyrrolidin-2-one. With the CAS registry number 3470-98-2, it is also named as N-Butylpyrrolidone. The product's category is Pyrrole & Pyrrolidine & Pyrroline. Besides, it is corlorless clear liquid, which should be sealed in a dark, ventilated and dry place. When you are using this chemical, please do not breathe vapour. And you should avoid contact with skin and eyes. In addition, its molecular formula is C8H15NO and molecular weight is 141.21.
The other characteristics of this product can be summarized as: (1)EINECS: 222-437-8; (2)ACD/LogP: 1.20; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.2; (5)ACD/LogD (pH 7.4): 1.2; (6)ACD/BCF (pH 5.5): 4.77; (7)ACD/BCF (pH 7.4): 4.77; (8)ACD/KOC (pH 5.5): 106.56; (9)ACD/KOC (pH 7.4): 106.56; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 20.31 Å2; (14)Index of Refraction: 1.466; (15)Molar Refractivity: 40.73 cm3; (16)Molar Volume: 146.8 cm3; (17)Polarizability: 16.14×10-24cm3; (18)Surface Tension: 33.1 dyne/cm; (19)Density: 0.961 g/cm3; (20)Flash Point: 103 °C; (21)Enthalpy of Vaporization: 48.08 kJ/mol; (22)Boiling Point: 243.8 °C at 760 mmHg; (23)Vapour Pressure: 0.0315 mmHg at 25 °C.
Preparation of 1-Butylpyrrolidin-2-one: this chemical can be prepared by the reaction of pyrrolidin-2-one with 1-chloro-butane.
This reaction needs Et4NOTs and dimethylformamide by electroreduction. The yield is 93 %.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CCCCN1CCCC1=O
(2)InChI: InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3
(3)InChIKey: BNXZHVUCNYMNOS-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | BEHAVIORAL: ATAXIA BEHAVIORAL: ANTIPSYCHOTIC | Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1058, 1971. |