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1112-67-0

Basic Information
CAS No.: 1112-67-0
Name: Tetrabutyl ammonium chloride
Article Data: 21
Molecular Structure:
Molecular Structure of 1112-67-0 (Tetrabutyl ammonium chloride)
Formula: C16H36ClN
Molecular Weight: 277.922
Synonyms: 1-Butanaminium,N,N,N-tributyl-, chloride (9CI);Ammonium, tetrabutyl-, chloride (8CI);Tetrabutylammonium chloride (6CI);N,N,N-Tributyl-1-butanaminium chloride;TBAC 100;Tetra-n-butylammonium chloride;1-Butanaminium, N,N,N-tributyl-, chloride;1-Butanaminium, N,N,N-tributyl-, chloride (1:1);N,N,N-Tributyl-1-butanaminium chloride;N,N,N-Tributylbutan-1-aminium chloride;Tetrabutylammonium Chloride;
EINECS: 214-195-7
Density: 0.98
Melting Point: 83-86 °C
Flash Point: >110°C
Solubility: soluble in water
Appearance: white crystals, granules or powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39-36
PSA: 0.00000
LogP: 2.00760
Synthetic route

bis(tetra-n-butylammonium) trans-dioxotetracyanoosmate(VI)

75-57-0

tetramethlyammonium chloride

tetramethyl-ammonium trans-dioxotetracyanoosmate(VI)

B

1112-67-0

tetrabutyl-ammonium chloride

Conditions
ConditionsYield
In ethanol; dichloromethane soln. of NMe4Cl in EtOH added to a soln. of (n-Bu4N)2(OsO2(CN)4) in CH2Cl2; pptd. Os complex recrystd. from CH3CN;A 80%
B n/a

tetrabutylammonium trans-(18)O-dioxotetracyanoosmate(VI)

75-57-0

tetramethlyammonium chloride

tetramethyl-ammonium trans-(18)O-dioxotetracyanoosmate(VI)

B

1112-67-0

tetrabutyl-ammonium chloride

Conditions
ConditionsYield
In ethanol; dichloromethane soln. of Me4NCl in EtOH added to a soln. of (n-Bu4N)2(Os(18)O2(CN)4) in CH2Cl2; pptd. Os complex recrystd. from CH3CN;A 70%
B n/a

{N(C4H9)4}(1+)*{Mo3OCl6(OCOCH3)3}(1-)*CH3COCH3={N(C4H9)4}{Mo3OCl6(OCOCH3)3}*CH3COCH3

594-09-2

trimethylphosphane

A

{Mo3OCl4(OCOCH3)3(P(CH3)3)2}

B

1112-67-0

tetrabutyl-ammonium chloride

Conditions
ConditionsYield
With Zn In tetrahydrofuran mixture of Mo-compound, Zn metal dust and trimethylphosphine was stirred at room temp. in THF under Ar for 36 h; filtn., the ppt. was treated with acetone, filtn., the filtrate was layered with hexane, crystn. after several days of standing;A 63%
B n/a
76634-95-2

3-chloro-2-(trimethylsilyloxy)prop-1-ene

tetrabutylammonium tricarbonylnitrosylferrate

A

(η3-2-trimethylsiloxyallyl)(carbonyl)2nitrosyliron

B

1112-67-0

tetrabutyl-ammonium chloride

Conditions
ConditionsYield
In dichloromethane byproducts: CO; Stirring of mixt. at room temp. for 2 h, during this period, one molar equiv. of CO to TBAFe evolved; Evapn. in vac., chromy. (silica gel, pentane).;A 57%
B n/a
2052-49-5

tetra(n-butyl)ammonium hydroxide

1112-67-0

tetrabutyl-ammonium chloride

Conditions
ConditionsYield
With hydrogenchloride In methanol; water57%
With [(Cy3P)2Pd(Cl)Ph]; water In tetrahydrofuran at 20℃; Equilibrium constant; Inert atmosphere; Sealed vial;

tetrabutylammonium trans-dioxo-(13C)-tetracyanoosmate(VI)

75-57-0

tetramethlyammonium chloride

tetramethylammonium trans-dioxo-(13)C-tetracyanoosmate(VI)

B

1112-67-0

tetrabutyl-ammonium chloride

Conditions
ConditionsYield
In ethanol; dichloromethane soln. of Me4NCl in EtOH added to a soln. of (n-Bu4N)2(OsO2((13)CN)4) in CH2Cl2; pptd. Os complex isolated;A 50%
B n/a
111697-70-2

1,3-dichloro-2-trimethylsiloxy-1-propene

tetrabutylammonium tricarbonylnitrosylferrate

A

(CHClC(OSi(CH3)3)CH2)Fe(CO)2NO

B

1112-67-0

tetrabutyl-ammonium chloride

Conditions
ConditionsYield
In dichloromethane byproducts: CO; Stirring of mixt. at room temp. for 2 h.; Evapn. in vac., chromy. (silica gel, pentane).;A 37%
B n/a
1923-70-2

tetrabutylammonium perchlorate

554-68-7

triethylamine hydrochloride

A

1112-67-0

tetrabutyl-ammonium chloride

B

14999-75-8

Triethylammonium perchlorate

Conditions
ConditionsYield
In chloroform at 25℃; Equilibrium constant;
3002-48-0

tetra-n-butylammonium p-nitrophenoxide

A

1112-67-0

tetrabutyl-ammonium chloride

B

1,2,3,4,5,6,8-Heptachloro-7-(4-nitro-phenoxy)-[1,3,5,7,2,4,6,8]tetrazatetraphosphocane

Conditions
ConditionsYield
With octachlorocyclotetraphosphazene In chloroform at 24.9℃; Rate constant; var. solvents;
3002-49-1

tetrabutylammonium 2,4-dinitrophenolate

A

1112-67-0

tetrabutyl-ammonium chloride

B

1,2,3,4,6-Pentachloro-5-(2,4-dinitro-phenoxy)-[1,3,5,2,4,6]triazatriphosphinane

Conditions
ConditionsYield
With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine In chloroform at 24.9℃; Rate constant; var. solvents;
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    MSDS/COA Download

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Specification

The 1-Butanaminium, N,N,N-tributyl-, chloride (1:1), with the CAS registry number 1112-67-0 and EINECS registry number 214-195-7, has the systematic name of N,N,N-tributylbutan-1-aminium chloride. And the molecular formula of this chemical is C16H36ClN. It is a kind of light sensitive white crystals, granules or powder, and should be stored under Nitrogen. In addition, it is used as Ion-pair chromatography reagent and phase transfer catalyst.

The physical properties of 1-Butanaminium, N,N,N-tributyl-, chloride (1:1) are as following: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -1.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.78; (8)ACD/KOC (pH 7.4): 2.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 0 Å2.

Uses of 1-Butanaminium, N,N,N-tributyl-, chloride (1:1): It can react with 4-phosphono-but-2-enoic acid to produce phosphono crotonic acid tri(tetrabutylammonium) salt. This reaction will need solvent diethyl ether and H2O, and PH 7. And the yield is about 100%.

1-Butanaminium, N,N,N-tributyl-, chloride (1:1) can react with 4-phosphono-but-2-enoic acid to produce phosphono crotonic acid tri(tetrabutylammonium) salt

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].CCCC[N+](CCCC)(CCCC)CCCC
(2)InChI: InChI=1/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
(3)InChIKey: NHGXDBSUJJNIRV-REWHXWOFAB