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Cas Database

Name	Tri-n-butylaluminium	EINECS	214-240-0
CAS No.	1116-70-7	Density	0.711
PSA	0.00000	LogP	5.26230
Solubility	N/A	Melting Point	-27 °C
Formula	C₁₂H₂₇Al	Boiling Point	98°C
Molecular Weight	198.328	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety	6A-57-45-43E-36/37/39-29-26-16	Risk Codes	67-65-50/53-34-14/15-11
Molecular Structure		Hazard Symbols	N-C-F
Synonyms	Tri-n-Butylaluminum;Tributylalane;Tributylaluminum;	Article Data	13

Tri-n-butylaluminium Synthetic route

: (i-Bu3Al)2*diphos

: 1116-70-7
tri(n-butyl)aluminium

Conditions

Conditions	Yield
In neat (no solvent) heated slowly under 1E-2 mmHg in a trap-to-trap distillation apparatus (receiver flask at -196 °C), liberation of i-Bu3Al started at 80 °C, the rate was more satisfactory at 120-130 °C;;	88%

: 542-69-8
1-iodo-butane

: 1116-70-7
tri(n-butyl)aluminium

Conditions

Conditions	Yield
With aluminium-magnesium

: 109-65-9
1-bromo-butane

: 100-66-3
methoxybenzene

magnesium aluminium-alloy: magnesium aluminium-alloy

: 1116-70-7
tri(n-butyl)aluminium

Conditions

Conditions	Yield
at 110℃;

tri-sec-butyl alane: tri-sec-butyl alane

: 1116-70-7
tri(n-butyl)aluminium

: NaF*2Al(n-C4H9)3

A: Na{Al(n-C4H9)3F}

B: 1116-70-7
tri(n-butyl)aluminium

Conditions

Conditions	Yield
by heating under reduced pressure;

: aluminum(III) borohydride

: 1191-47-5
dibutylmagnesium

: magnesium borohydride

B: 1116-70-7
tri(n-butyl)aluminium

Conditions

Conditions	Yield
In toluene mixing of Mg(C4H9)2 and Al(BH4)3 (in 3:2 molar ratio) in toluene, pptn.,stirring overnight; filtration, washing with toluene; drying under vac.; monitoring by XRD and NMR;

: 7446-70-0, 7784-13-6
aluminum (III) chloride

: 542-69-8
1-iodo-butane

: 1116-70-7
tri(n-butyl)aluminium

Conditions

Conditions	Yield
Stage #1: 1-iodo-butane With n-butyllithium In tetrahydrofuran Inert atmosphere; Glovebox; Stage #2: aluminum (III) chloride In tetrahydrofuran at 20℃; for 0.75h; Inert atmosphere; Glovebox;

: 1191-47-5
dibutylmagnesium

: 1116-70-7
tri(n-butyl)aluminium

: 84560-30-5
(C4H9)2AlOAl(C4H9)OMgC4H9

Conditions

Conditions	Yield
With water In n-heptane H2O add. (medical syringe, 4-6 h, 30-40°C ) into Al- and Mg-compds. (molar ratio Al:Mg=2:1) soln.; soln. sepn. from ppt., heptane driving off (30-40°C, 1-5 mm); elem. anal.;	100%

: 1191-47-5
dibutylmagnesium

: 1116-70-7
tri(n-butyl)aluminium

: [(AlO)(MgO)(C4H9)]40

Conditions

Conditions	Yield
With water In diethyl ether; n-heptane equimolar amount of water soln. (ether) addn. (dropwise) to Al- and Mg-compds. soln. (heptane) at 20-25°C during 1-2 h, solvents drivingoff, polymer keeping for 1 h at 150°C at residual pressure of 1-5 mm; elem. anal.;	100%
With water In n-heptane H2O add. (medical syringe, 4-6 h, 30-40°C) into Al- and Mg-compds. (molar ratio Al:Mg=1:1) soln.; soln. sepn. from ppt., heptane driving off (30-40°C, 1-5 mm); elem. anal.;	100%

: 7359-98-0
tri-n-butylboroxine

: 1116-70-7
tri(n-butyl)aluminium

: 122-56-5
tributyl borane

Conditions

Conditions	Yield
at 100 - 140℃; for 5h; Product distribution / selectivity;	96.7%
In paraffin at 100 - 140℃; for 3h; Product distribution / selectivity;	63.3%

Tri-n-butylaluminium Specification

The Tri-n-butylaluminium with the cas number 1116-70-7 is also called Tributylalane. Both the systematic name and IUPAC name are Tributylaluminum. Its EINECS registry number is 214-240-0. This chemical should be stored at water-free area.

Properties Computed from Structure: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 0; (3)Rotatable Bond Count: 9; (4)Exact Mass: 198.192814; (5)MonoIsotopic Mass: 198.192814; (6)Topological Polar Surface Area: 0; (7)Heavy Atom Count: 13; (8)Formal Charge: 0; (9)Complexity: 72.1; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 1.

Uses: This chemical can react with 3,5-dimethyl-isothiazole-4-carbaldehyde, to product 1-(3,5-dimethyl-4-isothiazolyl)-1-hydroxypentane. This reaction needs solvent benzene at heating condition. The reaction time is8.0 hours. The yield is 64%.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCC[Al](CCCC)CCCC
(2)InChI: InChI=1/3C4H9.Al/c3*1-3-4-2;/h3*1,3-4H2,2H3;/rC12H27Al/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
(3)InChIKey: SQBBHCOIQXKPHL-AZMOWNLDAQ

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