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Cas Database

Name	1-Butylpyrrolidin-2-one	EINECS	222-437-8
CAS No.	3470-98-2	Density	0.961 g/cm³
PSA	20.31000	LogP	1.34680
Solubility	1000g/L at 20℃	Melting Point	N/A
Formula	C₈H₁₅NO	Boiling Point	243.8 °C at 760 mmHg
Molecular Weight	141.213	Flash Point	103 °C
Transport Information	N/A	Appearance	corlorless clear liquid
Safety	23-24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1-Butyl-2-pyrrolidinone;1-Butyl-2-pyrrolidone;N-Butyl-2-pyrrolidinone;N-Butyl-2-pyrrolidone;N-Butylbutyrolactam;N-Butylpyrrolidinone;N-Butylpyrrolidone;	Article Data	22

1-Butylpyrrolidin-2-one Synthetic route

: 616-45-5
2-pyrrolidinon

: 123-72-8
butyraldehyde

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

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%

: 616-45-5
2-pyrrolidinon

: 1912-32-9
n-butyl methanesulfonate

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
With tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction;	95%

: 616-45-5
2-pyrrolidinon

: 109-69-3
n-Butyl chloride

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
With tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction;	93%

: 117593-76-7
1-(1-butenyl)-pyrrolidone

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
With oxygen; hydrazine hydrate; 7-(trifluoromethyl)-1,10-ethyleneisoalloxazinium chloride In water at 100℃; under 760.051 Torr; for 18h;	93%

: 616-45-5
2-pyrrolidinon

: 109-65-9
1-bromo-butane

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

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;

: 4538-09-4
N-allyl-N-butylamine

: 201230-82-2
carbon monoxide

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
With sodium tetrahydroborate; carbonylhydridetris(triphenylphosphine)rhodium(I) In dichloromethane; isopropyl alcohol at 100℃; under 26220 Torr; for 24h;	60%

: 616-45-5
2-pyrrolidinon

: 542-69-8
1-iodo-butane

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
With tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction;	40%
With sodium hydride Heating;	33%

: 96-48-0
4-butanolide

: 109-73-9
N-butylamine

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
at 280℃;
at 300℃;

: 14468-90-7
N-trimethylsilyl-pyrrolidin-2-one

: 542-69-8
1-iodo-butane

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
With tetraethylammonium fluoride 1.) DMF, RT, 20 Torr, 2.) RT; Yield given. Multistep reaction;

: 1191-95-3
cyclobutanone

: 109-73-9
N-butylamine

: 3470-98-2
N-n-butyl-2-pyrrolidinone

Conditions

Conditions	Yield
With p-nitrobenzenesulfonyl peroxide 1.) -78 deg C, dichloromethane, 2.) 25 deg C; Yield given. Multistep reaction;

1-Butylpyrrolidin-2-one Specification

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.

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