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1116-70-7

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

(i-Bu3Al)2*diphos

1116-70-7

tri(n-butyl)aluminium

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
at 110℃;
...Expand
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
ConditionsYield
by heating under reduced pressure;

aluminum(III) borohydride

1191-47-5

dibutylmagnesium

magnesium borohydride

B

1116-70-7

tri(n-butyl)aluminium

Conditions
ConditionsYield
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;
...Expand
7446-70-0, 7784-13-6

aluminum (III) chloride

542-69-8

1-iodo-butane

1116-70-7

tri(n-butyl)aluminium

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