1-Nitrobutane supplier | CasNO.627-05-4

Name
1-NITROBUTANE
EINECS 210-980-3
CAS No. 627-05-4
Article Data56
CAS DataBase
Density 0.973 g/mL at 25 °C(lit.)
Solubility 3.609g/L(25 oC)
Melting Point −81 °C(lit.)
Formula C4H9 N O2
Boiling Point 152-153 °C(lit.)
Molecular Weight 103.121
Flash Point 44 °C
Transport Information
Appearance
Safety
Risk Codes 10
Molecular Structure
Hazard Symbols
Synonyms 1-Nitrobutane;NSC 3648;
PSA 45.82000
LogP 1.58640

Synthetic route

: 109-65-9
1-bromo-butane

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With poly(vinylbenzyltriphenylphosphonium nitrite) In toluene at 100℃; for 8h;	98%
With poly(N-butyl-4-vinylpyridinium)nitrite In hexane at 20℃; for 72h;	90%
With poly(vinylbenzyltriphenylphosphonium)*NO2(-) In benzene for 24h; Ambient temperature;	21%
With silver(I) nitrite In dimethyl sulfoxide

: 110-69-0
butyraldehyde oxime

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With triethanolamine; dihydrogen peroxide In water; acetonitrile at 85℃; under 4650.47 Torr;	95.8%
With ammonium hydroxide; dihydrogen peroxide In methanol at 70℃; under 760.051 Torr; Green chemistry; chemoselective reaction;	96 %Chromat.

: 14850-23-8
trans-4-Octene

A: 627-05-4
1-nitrobutane

B: 107-92-6
butyric acid

Conditions

Conditions	Yield
	A 90% B n/a

: 109-73-9
N-butylamine

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; chromium silicalite-2 In methanol at 65℃; for 5h;	80%
With tert.-butylhydroperoxide; molecular sieve In methanol for 5h; Heating;	80%
With 3,3-dimethyldioxirane In acetone for 0.5h; Ambient temperature;	84 % Chromat.

: 693-04-9
butyl magnesium bromide

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With dinitrogen tetraoxide In tetrahydrofuran -190 deg C -> room temperature;	71%

: 27675-37-2, 3156-71-6
1-nitrobut-1-ene

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With sodium tetrahydroborate; silica gel In i-Amyl alcohol; chloroform at 20℃; for 2h; Inert atmosphere;	59%

: 109-72-8, 29786-93-4
n-butyllithium

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With dinitrogen tetraoxide In tetrahydrofuran -190 deg C -> room temperature;	19%

: 109-65-9
1-bromo-butane

A: 544-16-1
n-Butyl nitrite

B: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given;
With silver(I) nitrite; diethyl ether
With silver(I) nitrite; Petroleum ether
With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given;

: 3638-64-0
1-nitroethylene

: 925-90-6
ethylmagnesium bromide

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With diethyl ether

: 542-69-8
1-iodo-butane

A: 544-16-1
n-Butyl nitrite

B: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given;
With silver(I) nitrite; Petroleum ether
With silver(I) nitrite; diethyl ether
With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given;

: 563-17-7
potassium ethyl sulfate

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With potassium nitrite
With sodium nitrite

: 106-97-8
n-butane

A: 600-24-8, 116783-22-3
2-nitrobutane

B: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With nitric acid at 420℃;
With nitric acid In water at 200℃; under 77574.3 Torr; for 0.0333333h; Product distribution / selectivity;

: 106-97-8
n-butane

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With nitric acid at 400 - 440℃;

: 110-69-0
butyraldehyde oxime

A: 109-74-0
propyl cyanide

B: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With potassium phosphate; D-glucose 6-phosphate; phenobarbital-induced rat liver microsomes; potassium chloride; nicotinamide adenine dinucleotide phosphate; magnesium chloride; glucose 6-phosphate dehydrogenase Mechanism; multistep reaction; dehydration of n-butyraldoxime catalyzed by cytochrome P-450;

: 109-69-3
n-Butyl chloride

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With perhydrodibenzo-18-crown-6; potassium nitrite at 70℃; for 5h; Yield given;

: 287-92-3
Cyclopentane

A: 64-18-6
formic acid

B: 74-85-1
ethene

C: 627-05-4
1-nitrobutane

D: 108-03-2
1-Nitropropane

E: 2562-38-1
nitrocyclopentane

Conditions

Conditions	Yield
With Nitrogen dioxide; sulfur(VI) hexafluoride for 0.0166667h; Product distribution; Irradiation; CO2 laser irradiation; products investigated on different reaction conditions; products identified with IR and MS spectra; further cycloalkanes measured;

...Expand

: 106-97-8
n-butane

A: 544-16-1
n-Butyl nitrite

B: 928-45-0
butyl nitrate

C: 924-43-6
sec-butyl nitrite

D: 600-24-8, 116783-22-3
2-nitrobutane

E: 924-52-7
2-butyl nitrate

F: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With dihydrogen peroxide; Nitrogen dioxide at 24.9℃; under 300.02 Torr; Rate constant; Product distribution; Mechanism; boric-acid-coated surface; various pressure and carrier-gas composition;	A 6 % Chromat. B 0.3 % Chromat. C 31 % Chromat. D 51 % Chromat. E 3 % Chromat. F 7 % Chromat.

...Expand

: 109-73-9
N-butylamine

A: 3378-31-2, 26049-02-5
(E)-1,2-dibutyldiazene 1,2-dioxide

B: 44426-95-1
n-Butylnitrit

C: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With oxaziridinium tetrafluoroborate derived from N-methyl-1,2,3,4-tetrahydroisoquinoline In dichloromethane at 20℃; for 48h; Yields of byproduct given;	A n/a B n/a C 15 % Spectr.

...Expand

: 1000-67-5
sodium butylsulfate

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With potassium nitrate; sodium nitrite at 190℃; Yield given;
With potassium nitrate; sodium nitrite Thermodynamic data; Heating; E;

: 109-65-9
1-bromo-butane

silver nitrite: silver nitrite

A: 544-16-1
n-Butyl nitrite

B: 627-05-4
1-nitrobutane

...Expand

: 542-69-8
1-iodo-butane

silver nitrite: silver nitrite

A: 544-16-1
n-Butyl nitrite

B: 627-05-4
1-nitrobutane

...Expand

: 7697-37-2
nitric acid

: 106-97-8
n-butane

A: 79-24-3
Nitroethane

B: 75-52-5
nitromethane

C: 600-24-8, 116783-22-3
2-nitrobutane

D: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
at 420℃; Produkt ist noch:1-Nitro-propan;
at 420℃; Produkte sind noch: 1-Nitro-propan, Aethylen, Propylen, Buten-(1) und Buten-(2);
at 420℃; Produkt ist noch:1-Nitro-propan;

...Expand

: 7697-37-2
nitric acid

: 106-97-8
n-butane

A: 79-24-3
Nitroethane

B: 75-52-5
nitromethane

C: 627-05-4
1-nitrobutane

D: 108-03-2
1-Nitropropane

Conditions

Conditions	Yield
at 370 - 450℃; in der Gasphase;

...Expand

: 7697-37-2
nitric acid

: 109-66-0
pentane

A: 79-24-3
Nitroethane

B: 75-52-5
nitromethane

C: 627-05-4
1-nitrobutane

D: 108-03-2
1-Nitropropane

Conditions

Conditions	Yield
at 400℃; bei der Nitrierung enstehen noch: 1-Nitro-pentan,2-Nitro-pentan,3-Nitro-pentan und Aethylen,Propylen und Buten-(1);
at 400℃; bei der Nitrierung enstehen noch: 1-Nitro-pentan,2-Nitro-pentan,3-Nitro-pentan;

...Expand

: 3638-64-0
1-nitroethylene

: 60-29-7
diethyl ether

: 925-90-6
ethylmagnesium bromide

A: 627-05-4
1-nitrobutane

B hexanone-(3)-oxime: hexanone-(3)-oxime

Conditions

Conditions	Yield
at 10 - 15℃; und bei folgendem Kochen;

...Expand

standardbutyl iodide: standardbutyl iodide

: 627-05-4
1-nitrobutane

Conditions

Conditions	Yield
With silver(I) nitrite

: 540-82-9
ethyl sulfate

potassium nitrite: potassium nitrite

A: 79-24-3
Nitroethane

B: 109-95-5
ethyl nitrite

C: 627-05-4
1-nitrobutane

...Expand

: 540-82-9
ethyl sulfate

sodium nitrite: sodium nitrite

A: 79-24-3
Nitroethane

B: 109-95-5
ethyl nitrite

C: 627-05-4
1-nitrobutane

...Expand

: 142-96-1
dibutyl ether

: 7697-37-2
nitric acid

A: 79-24-3
Nitroethane

B: 75-52-5
nitromethane

C: 627-05-4
1-nitrobutane

D: 108-03-2
1-Nitropropane

Conditions

Conditions	Yield
at 400℃; durch ein Glasrohr;Produkt 5:Butyl-nitrobutyl-aether;

...Expand

: 627-05-4
1-nitrobutane

: 298-12-4
Glyoxilic acid

: 367258-42-2
2-hydroxy-3-nitrohexanoic acid

Conditions

Conditions	Yield
With triethylamine In methanol; water at 0 - 20℃;	99%
With triethylamine In methanol at 0 - 20℃;	99%
With triethylamine In methanol at 0 - 20℃;	99%

: 627-05-4
1-nitrobutane

12percent nickel/Al-SBA-15 fiber: 12percent nickel/Al-SBA-15 fiber

: 109-73-9
N-butylamine

Conditions

Conditions	Yield
With hydrogen In ethanol at 109.84℃; under 18751.9 Torr; for 7.5h; Autoclave; Green chemistry; chemoselective reaction;	99%

: 627-05-4
1-nitrobutane

: 53055-05-3
3-methoxy 2-nitrobenzaldehyde

: 350821-45-3
1-(3-methoxy-2-nitrophenyl)-2-nitropentanol

Conditions

Conditions	Yield
With potassium fluoride; 18-crown-6 ether In isopropyl alcohol at 20℃; for 20h;	97%

: 627-05-4
1-nitrobutane

: 109-73-9
N-butylamine

Conditions

Conditions	Yield
Stage #1: 1-nitrobutane In water; acetonitrile at 20℃; for 0.0833333h; Stage #2: With sodium tetrahydroborate In water; acetonitrile at 20℃; for 0.333333h;	95%
Stage #1: 1-nitrobutane In water at 20℃; for 0.0166667h; Stage #2: With sodium tetrahydroborate In water at 50℃; for 0.166667h;	93%
With triethylamine In water at 80℃; for 6h; Inert atmosphere; Green chemistry; chemoselective reaction;	91%

: 1629-58-9
4-penten-3-one

: 627-05-4
1-nitrobutane

: 6-nitro-3-nonanone

Conditions

Conditions	Yield
With tri-n-octylmethylphosphonium hydrogen carbonate at 4℃; for 2h; Michael condensation;	95%
With triethylamine at 20℃; for 6h; Michael reaction;	83%
With cetyltrimethylammonium hydroxide at 20℃; for 1h; Michael reaction;	75%

: 627-05-4
1-nitrobutane

: ethyl 2-((tert-butoxycarbonyloxy)(phenyl)methyl)acrylate

: 1344660-46-3
(S,E)-ethyl 2-benzylidene-4-nitroheptanoate

Conditions

Conditions	Yield
With N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(9R)-6'-methoxycinchonan-9-yl]thiourea In tetrahydrofuran at 20℃; for 48h; Neat (no solvent); optical yield given as %ee; enantioselective reaction;	95%

: 627-05-4
1-nitrobutane

: 624-48-6
dimethyl cis-but-2-ene-1,4-dioate

: 254098-83-4
dimethyl (E)-2-butylidenesuccinate

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 25℃; for 7h; Addition; Elimination;	94%

: 627-05-4
1-nitrobutane

: 78-94-4
methyl vinyl ketone

: 7404-75-3
(+/-)-1-(2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl)-1-ethanone

Conditions

Conditions	Yield
With potassium carbonate In water at 20℃; for 24h; Cycloaddition;	93%
With N-benzyl-trimethylammonium hydroxide; hydroquinone In 1,4-dioxane; methanol

: 627-05-4
1-nitrobutane

: 57020-97-0
ethyl 5-oxocyclopent-1-en-1-carboxylate

: 1236412-40-0
C12H19NO5

Conditions

Conditions	Yield
With quinine In toluene at -20℃; for 72h; Michael condensation; optical yield given as %ee; enantioselective reaction;	93%

: 627-05-4
1-nitrobutane

: 85217-69-2, 87802-71-9
cinnamyl methyl carbonate

: 1444826-33-8
(3R,4R)-(4-nitrohept-1-en-3-yl)benzene

Conditions

Conditions	Yield
With 1,4-diaza-bicyclo[2.2.2]octane; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; C40H41FeN2O3P In tetrahydrofuran; dimethyl sulfoxide at 0℃; Inert atmosphere; enantioselective reaction;	93%

: 627-05-4
1-nitrobutane

: 104-88-1
4-chlorobenzaldehyde

: 1-Chloro-4-((E)-2-nitro-pent-1-enyl)-benzene

Conditions

Conditions	Yield
With CsNaX zeolite at 120℃; Condensation;	92%

: 120-57-0
piperonal

: 627-05-4
1-nitrobutane

: 104-94-9
4-methoxy-aniline

: 2-(benzo[d][1,3]dioxol-5-yl)-4-ethyl-6-methoxyquinoline

Conditions

Conditions	Yield
With iron(III) chloride at 90℃; for 6h; Sealed tube; regioselective reaction;	92%

...Expand

: C13H23N3O3

: 627-05-4
1-nitrobutane

: C17H32N4O5

Conditions

Conditions	Yield
Stage #1: 1-nitrobutane With sodium methylate at 20℃; for 0.25h; Stage #2: C13H23N3O3 at 20℃; for 1.5h; Michael addition; Further stages.;	91%

: 627-05-4
1-nitrobutane

: (R)-2-((benzyloxy)methyl)-2,4-dimethylcyclopent-4-ene-1,3-dione

: 303142-74-7
(S)-2-((benzyloxy)methyl)-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione

Conditions

Conditions	Yield
With tetrabutylammomium bromide; potassium hydroxide In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;	91%

: 627-05-4
1-nitrobutane

: 104-94-9
4-methoxy-aniline

: 1122-91-4
4-bromo-benzaldehyde

: 2-(4-bromophenyl)-4-ethyl-6-methoxyquinoline

Conditions

Conditions	Yield
With iron(III) chloride at 90℃; for 6h; Sealed tube; regioselective reaction;	91%

...Expand

: 627-05-4
1-nitrobutane

: N-butyl-N-propylhydroxylamine

Conditions

Conditions	Yield
With cerium(III) chloride In tetrahydrofuran at -40℃; for 0.5h; other nitroalkanes, other Grignard reagents, var. temp.;	90%

: 627-05-4
1-nitrobutane

CH3CH2CH2MgX: CH3CH2CH2MgX

: N-butyl-N-propylhydroxylamine

Conditions

Conditions	Yield
With cerium(III) chloride In tetrahydrofuran at -40℃; for 0.5h;	90%

: 627-05-4
1-nitrobutane

: 3858-78-4
n-butylamine hydrochloride

Conditions

Conditions	Yield
Stage #1: 1-nitrobutane With C36H56Cl3CrN2O; magnesium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In tetrahydrofuran at 60℃; for 24h; Inert atmosphere; Schlenk technique; Stage #2: With hydrogenchloride In tetrahydrofuran; water; ethyl acetate at 20℃;	90%
Stage #1: 1-nitrobutane With hydrazine hydrate; zinc In methanol at 20℃; for 0.1h; Stage #2: With hydrogenchloride	75%
Stage #1: 1-nitrobutane With formic acid; nickel In methanol at 20℃; for 0.133333h; Reduction; Stage #2: With hydrogenchloride Addition;	60%

: C7H12N4O2

: 627-05-4
1-nitrobutane

: C11H21N5O4

Conditions

Conditions	Yield
Stage #1: 1-nitrobutane With sodium methylate at 20℃; for 0.25h; Stage #2: C7H12N4O2 at 20℃; for 1.5h; Michael addition; Further stages.;	90%

: 627-05-4
1-nitrobutane

: (S)-2-((benzyloxy)methyl)-2,4-dimethylcyclopent-4-ene-1,3-dione

: 1383003-83-5
(R)-2-((benzyloxy)methyl)-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione

Conditions

Conditions	Yield
With tetrabutylammomium bromide; potassium hydroxide In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;	90%

: 627-05-4
1-nitrobutane

: 104-88-1
4-chlorobenzaldehyde

: 104-94-9
4-methoxy-aniline

: 2-(4-chlorophenyl)-4-ethyl-6-methoxyquinoline

Conditions

Conditions	Yield
With iron(III) chloride at 90℃; for 6h; Sealed tube; regioselective reaction;	90%

...Expand

: C11H19N3O3

: 627-05-4
1-nitrobutane

: C15H28N4O5

Conditions

Conditions	Yield
Stage #1: 1-nitrobutane With sodium methylate at 20℃; for 0.25h; Stage #2: C11H19N3O3 at 20℃; for 0.5h; Michael addition; Further stages.;	89%

: 627-05-4
1-nitrobutane

: 100-52-7
benzaldehyde

: 62-53-3
aniline

: N-((1S,2R)-2-nitro-1-phenylpentyl)aniline

Conditions

Conditions	Yield
With N,N-dimethyl-cyclohexanamine; C23H25F6N3O3 In aq. acetate buffer at 0℃; for 5h; pH=5.5; Henry Nitro Aldol Condensation; stereoselective reaction;	89%

...Expand

: 627-05-4
1-nitrobutane

: 140-88-5
ethyl acrylate

: 120802-96-2
ethyl 3-propyl-4,5-dihydroisoxazole-5-carboxylate

Conditions

Conditions	Yield
With dmap; di-tert-butyl dicarbonate In acetonitrile at 25℃; for 5h;	89%

1-Nitrobutane Specification

The 1-Nitrobutane,with the CAS registry number 627-05-4.It belongs to the product categories of Miscellaneous Organic Building Blocks;Chemical Synthesis;Nitrogen Compounds;Organic Building Blocks.This chemical's molecular formula is C₄H₉NO₂ and molecular weight is 103.11.What's more,its systematic name is butane,1-nitro-.

Physical properties about 1-Nitrobutane are:

Physical Property	Value	Units	Temp (deg C)	Source
Melting Point	-8.13E+01	deg C		EXP
Boiling Point	153	deg C		EXP
log P (octanol-water)	1.47	(none)		EXP
Water Solubility	4600	mg/L	25	EXP
Vapor Pressure	3.79	mm Hg	25	EXP
Henry's Law Constant	1.19E-04	atm-m3/mole	25	EST
Atmospheric OH Rate Constant	1.50E-12	cm3/molecule-sec	25	EXP

You can still convert the following datas into molecular structure:
(1)SMILES:[O-][N+](=O)CCCC;
(2)InChI:InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3;
(3)InChIKey:NALZTFARIYUCBY-UHFFFAOYSA-N.

The toxicity data of 1-Nitrobutane as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LDLo	oral	500mg/kg (500mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: ATAXIA	Journal of Industrial Hygiene and Toxicology. Vol. 22, Pg. 315, 1940.

Product Name

1-NITROBUTANE

Synthetic route

1-Nitrobutane Specification

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