N-hexane supplier | CasNO.110-54-3

Name
Hexane
EINECS 203-777-6
CAS No. 110-54-3
Article Data693
CAS DataBase
Density 0.659 g/cm³
Solubility insoluble in water
Melting Point - 95 °C
Formula C₆H₁₄
Boiling Point 68.536 °C at 760 mmHg
Molecular Weight 86.1772
Flash Point -22oC
Transport Information UN 3295 3/PG 2
Appearance Colorless liquid with a gasoline-like odor
Safety 9-16-29-33-60-61-62-36/37-45-36/37/39-53
Risk Codes 11-38-50/53-65-67-62-51/53-48/20-36/37/38
Molecular Structure
Hazard Symbols F,Xn,N
Synonyms NSC68472;Skellysolve B;Hexane;
PSA 0.00000
LogP 2.58660

Synthetic route

: 592-41-6
1-hexene

: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; In tetrahydrofuran at 90℃; under 5250.4 Torr; for 0.166667h; Product distribution; other olefins, other catalysts; var. temp., solv., press., and time;	100%
With hydrogen; (iPrPDI)Fe(N2)2 at 20℃; under 3040 Torr; for 19h;	100%
With Wilkinson's catalyst; hydrogen In dichloromethane-d2 at 45℃; under 3000.3 Torr; for 6h; Concentration; Reagent/catalyst; Solvent; Temperature; Time; Sealed tube; Inert atmosphere;	100%

: 592-41-6
1-hexene

: 1333-74-0
hydrogen

: 110-54-3
hexane

Conditions

Conditions	Yield
With C61H98ClN3P2Ru In dichloromethane-d2 at 50℃; under 3040.2 Torr; for 4h; Reagent/catalyst; Time;	100%
With triethylsilane; ReH(NO)2(P(CH(CH3)2)3)2; tris(pentafluorophenyl)borate at 100℃; under 30003 Torr; for 1h; Catalytic behavior; Autoclave;
With triethylsilane; [ReH(NO)2(P(C6H11)3)2]; tris(pentafluorophenyl)borate at 100℃; under 30003 Torr; for 1h; Catalytic behavior; Autoclave;

: C26H30CoN4(1+)*ClO4(1-)

: 110-54-3
hexane

Conditions

Conditions	Yield
With sulfuric acid; oxygen at 60℃; under 3750.38 Torr; for 12h; Catalytic behavior; Reagent/catalyst;	100%

: 592-41-6
1-hexene

A: 4050-45-7
trans-2-hexene

B: 110-54-3
hexane

Conditions

Conditions	Yield
With Rh complex with phosphoryl-terminated carbosilane dendrimer; hydrogen In acetone at 25℃; under 7500.75 Torr; for 2h; Product distribution; Further Variations:; Reagents;	A 0.5% B 99.5%
With hydrogen; poly-1,2,3-triazolyl ferrocenyl dendrimer-Pd nanoparticle In methanol; chloroform at 25℃; under 760.051 Torr;	A 57% B 43%
With hydrogen; Pd(salen) encapsuled in zeolite X at 25℃; under 400 Torr; for 24h; Product distribution; var. catalysts; cyclohexene;

: 928-49-4
hex-3-yne

A: 7642-09-3
cis-3-hexene

B: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760 Torr; Kinetics;	A 99.5% B n/a
With bis(pentamethylcyclopentadienyl)titanium(III) hydride; hydrogen In (2)H8-toluene for 0.25h; Sealed tube;	A 80% B 20%
With silica-supported frustrated Lewis pair 3a (HBC6F5)2; (4-hydroxyphenyl)biphenylphosphine; [(SiO)2AliBuEt2O)]) In pentane at 80℃; under 30003 Torr; for 4h; Reagent/catalyst; stereoselective reaction;

: 592-41-6
1-hexene

: 1165952-92-0
cyclohexa-1,4-diene

A: 110-54-3
hexane

B: 110-83-8
cyclohexene

Conditions

Conditions	Yield
With C24H72Ba2N4Si8 In (2)H8-toluene at 120℃; for 16h; Inert atmosphere; Schlenk technique; Sealed tube;	A 99% B n/a

...Expand

: 111-14-8
oenanthic acid

: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; silica gel; palladium at 330℃; Ni/Al2O3, 180 deg C;	98%
With 10-phenyl-9-(2,4,6-trimethylphenyl)acridinium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; diphenyldisulfane In 2,2,2-trifluoroethanol; ethyl acetate at 20℃; for 48h; Irradiation;	40%
With barytes
Multi-step reaction with 3 steps 1: borane-d3-tetrahydrofuran / tetrahydrofuran 2: pyridinium dichlorochromate / dichloromethane 3: aldehyde deformylating oxygenase / glycerol / 0.08 h / pH 7.5 View Scheme

: 764-35-2
2-Hexyne

A: 592-47-2
3-hexene

B: 4050-45-7
trans-2-hexene

C: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; palladium In ethanol at 30℃; under 15200 Torr; Product distribution;	A 0.8% B 98% C 1.2%

...Expand

: 591-78-6
n-hexan-2-one

: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; K-10 montmorillonite; platinum In diethylene glycol dimethyl ether under 37503 Torr; for 20h; Reduction;	98%
With hydrogen; aluminum oxide; nickel at 190℃;	88%
With hydrogen at 100℃; under 750.075 Torr; for 3h;
Multi-step reaction with 2 steps 1: hydrogen / cyclohexane / 120 °C / 45004.5 Torr 2: hydrogen / cyclohexane / 120 °C / 45004.5 Torr View Scheme

: 110-13-4
2,5-hexanedione

: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; K-10 montmorillonite; platinum In diethylene glycol dimethyl ether under 37503 Torr; for 20h; Reduction;	98%
Stage #1: 2,5-hexanedione With hydrogen at 120℃; under 20702.1 Torr; for 0.5h; Stage #2: at 200℃; under 20702.1 Torr; for 5h; Reagent/catalyst;
Multi-step reaction with 2 steps 1: palladium/alumina; hydrogen / 0.5 h / 200 °C / 20702.1 Torr 2: palladium/alumina; hydrogen / 4 h / 200 °C / 20702.1 Torr View Scheme

: 638-45-9
1-Iodohexane

: η3-allylbis(cyclopentadienyl)titanium(III)

: 110-54-3
hexane

Conditions

Conditions	Yield
In tetrahydrofuran at 20℃; Product distribution;	97%

: 764-35-2
2-Hexyne

A: 7688-21-3
cis-2-hexene

B: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760 Torr; Kinetics;	A 97% B n/a

: 584-08-7
potassium carbonate

: 3355-28-0
1-Bromo-2-butyne

: 110-54-3
hexane

Conditions

Conditions	Yield
In ethyl acetate; N,N-dimethyl-formamide	96.2%

: 111-25-1
1-bromo-hexane

: 110-54-3
hexane

Conditions

Conditions	Yield
With ammonium chloride; zinc In tetrahydrofuran; water at 20℃; for 3h;	95%
With lithium aluminium tetrahydride; 15-crown-5 In benzene at 80℃; for 6h;	83%
Stage #1: 1-bromo-hexane With magnesium In diethyl ether Stage #2: With ammonium chloride In water Further stages.;	37%
With tris-(trimethylsilyl)silane; oxygen at 60℃; for 6h; in sealed vial;	81 % Chromat.

: 3377-86-4, 28941-54-0, 62885-28-3
2-bromohexane

: 110-54-3
hexane

Conditions

Conditions	Yield
With Bu3Sn4; 2,4,5,7-tetraiodo-6-hydroxy-3-fluorone Mechanism; Product distribution; Irradiation; also other halides;	95%
With borohydride exchange resin; nickel diacetate In methanol for 3h; Ambient temperature;	98 % Chromat.

: 592-41-6
1-hexene

: 100-51-6
benzyl alcohol

A: 110-54-3
hexane

B: 1671-75-6
Heptanophenone

Conditions

Conditions	Yield
With 5-hexyl-2,4,6-triaminopyrimidine; 5-[4-(Ph2P)benzyl]-5-ethyl-2,4,6-(1H,3H,5H)-pyrimidinetrione; substituted barbituric acid aminopyridine-containing reagent; [Rh(coe)2Cl]2; cyclohexylamine In 1,4-dioxane; phenol at 150℃; for 2h;	A n/a B 95%

...Expand

: 170110-95-9
5-Hydroxymethyl-5'-formyl-2,2'-bithiophene

A: 5-acetoxymethyl-5'-formyl-2,2'-bithiophene

B: 110-54-3
hexane

Conditions

Conditions	Yield
With pyridine; acetic anhydride In water; ethyl acetate	A n/a B 95%
With pyridine; acetic anhydride In water; ethyl acetate	A n/a B 95%

: 111-27-3
hexan-1-ol

A: 110-54-3
hexane

B: 109-66-0
pentane

Conditions

Conditions	Yield
With hydrogen; aluminum oxide; nickel at 120℃;	A 5% B 94%
With hydrogen In n-heptane at 199.84℃; under 22502.3 Torr; Kinetics; Autoclave;

: 626-93-7
n-hexan-2-ol

: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; aluminum oxide; nickel at 180℃;	91%
With hydrogen In n-heptane at 119.84℃; under 51005.1 Torr; for 1h; Kinetics; Autoclave; Inert atmosphere;
With hydrogen In cyclohexane at 120℃; under 45004.5 Torr; Catalytic behavior; Reagent/catalyst;

: 693-02-7
hex-1-yne

A: 592-41-6
1-hexene

B: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760 Torr; Kinetics;	A 91% B n/a
With hydrogen; platinum In ethanol at 30℃; under 15200 Torr; Product distribution; 80 atm;	A 41.7% B 57.3%
With hydrogen; Ni(C17H35COO)2; triethylaluminum In toluene at 40℃; Kinetics; Object of study: selectivity;

: 3-chloropropyl dichloromethylsilane

: 3536-96-7
vinylmagnesium chloride

: 110-54-3
hexane

Conditions

Conditions	Yield
In tetrahydrofuran	91%

: 693-02-7
hex-1-yne

A: 7688-21-3
cis-2-hexene

B: 4050-45-7
trans-2-hexene

C: 110-54-3
hexane

Conditions

Conditions	Yield
With hydrogen; palladium In ethanol at 30℃; under 15200 Torr; Product distribution;	A 3.8% B 90.2% C 6%

...Expand

: 56-91-7
p-aminomethylbenzoic acid

: 1883-32-5
2,2-diphenyl ethanol

A: 4-[2,2-(diphenyl)ethoxycarbamoyl-methyl]benzoic acid

B: 110-54-3
hexane

Conditions

Conditions	Yield
With CDI In tetrahydrofuran; sodium hydroxide	A 90% B n/a

...Expand

: 123-75-1
pyrrolidine

: 52-67-5
3,3-dimethyl-D-cysteine

A: 4-carboxy-2,5,5-trimethylthiazolidine-2-acetopyrrolidide

B: 110-54-3
hexane

Conditions

Conditions	Yield
In benzene	A 90% B n/a

...Expand

: 592-41-6
1-hexene

A: 110-54-3
hexane

B: 592-43-8
2-hexene

Conditions

Conditions	Yield
With RuHCl(PPh3)((CH3OCH2CH2)2Im)(SIMes2); hydrogen at 100℃; under 3000.3 Torr; for 4h; Concentration; Reagent/catalyst; Solvent; Temperature; Time; Sealed tube; Inert atmosphere;	A 13% B 87%
With hydrogen; Polymer-bound Ni2-catalyst at 100℃; under 51714.8 Torr; for 3h; Product distribution; Other catalyst;	A 77% B 11%
With hydrogen In ethanol; toluene at 40℃; under 2625.26 Torr; for 2h; Catalytic behavior; Inert atmosphere;	A 72% B 28%

: 592-41-6
1-hexene

: 105-13-5
4-Methoxybenzyl alcohol

A: 110-54-3
hexane

B: 69287-13-4
1-(4-methoxyphenyl)-1-heptanone

Conditions

Conditions	Yield
With 5-hexyl-2,4,6-triaminopyrimidine; substituted barbituric acid aminopyridine-containing reagent; triphenylphosphine; [Rh(coe)2Cl]2; cyclohexylamine In 1,4-dioxane at 150℃;	A n/a B 87%

...Expand

: 592-41-6
1-hexene

: 349-95-1
4-(trifluoromethyl)benzylic alcohol

A: 110-54-3
hexane

B: 1-[4-(trifluoromethyl)phenyl]heptan-1-one

Conditions

Conditions	Yield
With 5-hexyl-2,4,6-triaminopyrimidine; substituted barbituric acid aminopyridine-containing reagent; triphenylphosphine; [Rh(coe)2Cl]2; cyclohexylamine In 1,4-dioxane at 150℃;	A n/a B 86%

...Expand

: aqua{o,o'-bis((dimethylamino)methyl)phenyl}nickel(II) tetrafluoroborate

: 110-54-3
hexane

: Ni(((CH3)2NCH2)2C6H3)(H2O)(1+)*BF4(1-)*0.167C6H14 = [Ni(C6H3(CH2N(CH3)2)2)(H2O)][BF4]*0.167C6H14

Conditions

Conditions	Yield
In hexane; dichloromethane (N2); n-hexane added dropwise to CH2Cl2 soln. of Ni compd.; (N2); cryst. material obtained; elem. anal.;	100%

: 110-54-3
hexane

: [methyl(hydridotris(3,5-dimethylpyrazolyl)borate)(trimethylphosphine)iridium(III)(N2)][B(3,5-C6H3(CF3)2)4]*(dichloromethane)

: 603-32-7
triphenyl-arsane

: [methyl(hydridotris(3,5-dimethylpyrazolyl)borate)(trimethylphosphine)iridium(III)(AsPh3)][B(3,5-C6H3(CF3)2)4]*(hexane)

Conditions

Conditions	Yield
In dichloromethane byproducts: N2; CH2Cl2 soln. of AsPh3 (1 equiv.) added to CH2Cl2 soln. of Ir complex at -40°C; stirred for 12 h; filtered through glass fiber filter paper; solvent removed under reducedpressure; hexane diffused into concd. ether soln. at 22°C; elem. anal.;	100%

...Expand

: 110-54-3
hexane

: (BrC6H4C3HO2H)2C2H2O2C(CH3)2

: 7705-08-0
iron(III) chloride

: [(BrC6H4C3HO2)2C2H2O2C(CH3)2]3Fe2*C6H14

Conditions

Conditions	Yield
In methanol in methanol; crystd.(hexane), elem. anal.;	100%

...Expand

: 110-54-3
hexane

: 881493-73-8
[(cod)Ir(3-(diphenylphosphino)methyl-5-pyridylpyrazolato)Ir(cod)]BF4

: 201230-82-2
carbon monoxide

: [(CO)2Ir(3-(diphenylphosphino)methyl-5-pyridylpyrazolato)Ir(CO)2]BF4*0.4hexane

Conditions

Conditions	Yield
In dichloromethane soln. Ir-Ir complex in CH2Cl2 was stirred under CO atm. (1 atm.) for 3 hat room temp.; hexane was added, ppt. was washed with ether and dried in vacuo; elem. anal.;	100%

...Expand

: 110-71-4
1,2-dimethoxyethane

: 110-54-3
hexane

: 1541157-10-1
[C6H4-1,2-{NC(t-Bu)N(2,6-Me2C6H3)}2]Yb(THF)

: 639-58-7
triphenyltin chloride

: 0.5C4H8O*0.25C6H14*C36H50ClN4O2Yb

B: 1064-10-4
hexaphenylditin

Conditions

Conditions	Yield
Stage #1: [C6H4-1,2-{NC(t-Bu)N(2,6-Me2C6H3)}2]Yb(THF); triphenyltin chloride In tetrahydrofuran for 12h; Schlenk technique; Stage #2: 1,2-dimethoxyethane; hexane Schlenk technique;	A 75% B 100%

...Expand

: 110-54-3
hexane

: C20H21FeN2Na*0.4C4H8O

: 791-28-6
Triphenylphosphine oxide

: C76H72Fe2N4Na2O2P2*0.5C6H14

Conditions

Conditions	Yield
Stage #1: C20H21FeN2Na*0.4C4H8O; Triphenylphosphine oxide In toluene at 20℃; Inert atmosphere; Schlenk technique; Stage #2: hexane In toluene at -30 - 20℃; for 24h; Inert atmosphere; Schlenk technique;	100%

...Expand

: 110-54-3
hexane

N2SO4: N2SO4

: 99-93-4
4-Hydroxyacetophenone

: 107-07-3
2-chloro-ethanol

: 31769-45-6
1-(4-(2-hydroxyethoxy)phenyl)ethanone

Conditions

Conditions	Yield
With potassium carbonate In water; ethyl acetate; N,N-dimethyl-formamide	99.4%

...Expand

: 110-54-3
hexane

: ([PhP(CH2SiMe2NPh)2]Ta)2(μ–η1:η2-N2)(μ-H)2

: 694-53-1
phenylsilane

: ([PhNSiMe2CH2)2PPh]TaH)(μ-H)2(μ-η1:η2-NNSiH2Ph)(Ta[PhNSiMe2CH2)2PPh])*0.5(hexane)

Conditions

Conditions	Yield
In toluene under N2; to a stirred soln. of Ta-contg. compd. (0.350 mmol) in toluenewas added phenylsilane (0.350 mmol) in the same solvent; stirring for 2 4 h at -40°C; solvent was removed under vac.; the residue was triturated under hexanesand left overnight; the ppt. was recovered on a glass frit; elem. anal.;	99%

...Expand

: di(rhodium)tetracarbonyl dichloride

: 110-54-3
hexane

: C4H2N(C(C6F5)(C4HNHO)C(C6F5)(C4H2NH))2C(C6F5)

: (Rh(CO)2)C4H2N(C(C6F5)(C4HNO)C(C6F5)(C4H2NH))(C(C6F5)(C4HNHO)C(C6F5)(C4H2NH))C(C6F5)*1.5C6H14

Conditions

Conditions	Yield
With CH3COONa In dichloromethane Rh complex and anhydrous sodium acetate added to soln. of dioxopentaphyrin in CH2Cl2, stirred under reflux for 3 h; chromy, (silica gel, CH2Cl2/hexane (4/6)), removal of solvent;	99%

...Expand

: chloromethyl(1,5-cyclooctadiene)palladium(II)

: 110-54-3
hexane

: sodium 2,6-di((2,6-diisopropylphenyl)iminomethyl)-4-methylphenolate

: 1156486-95-1
[Pd2(/mu.-Cl)Me2(2,6-di((2,6-diisopropylphenyl)iminomethyl)-4-methylphenolate)]*hexane

Conditions

Conditions	Yield
In toluene byproducts: NaCl; (Ar, Schlenk technique); addn. of toluene soln. of 2 equiv. of palladiumcompd. to toluene soln. of phenol deriv., stirring at room temp. for 12 h; evapn., washing with hexane, elem. anal.;	99%

...Expand

: 110-54-3
hexane

: 75-09-2
dichloromethane

: 1309604-37-2
[(pentamethylcyclopentadienyl)2ZrMe(2-(di-tert-butylphosphino)phenoxide)]

: 1309604-77-0
2,6-di-tert-butylpyridininum tetrakis(pentafluorophenyl)borate

: (C5(CH3)5)2ZrClOC6H4P(C(CH3)3)2CH2Cl(1+)*B(C6F5)4(1-)*CH2Cl2*CH3(CH2)4CH3=ZrC35H54Cl2OPB(C6F5)4*CH2Cl2*C6H14

Conditions

Conditions	Yield
In dichloromethane (Ar); mixing a solns. of Zr complex and pyridinium salt in CH2Cl2, standing overnight; pouring in hexane, filtration, washing with hexanes, drying in vac., layering a soln. in CH2Cl2 with hexane; elem. anal.;	99%

...Expand

: 110-86-1
pyridine

: 110-54-3
hexane

: 2,6-bis((S)-1-cyclohexyl-4-isopropyl-4,5-dihydro-1H-imidazol-2-yl)phenylchloroplatinum(II)

: 2923-28-6
silver trifluoromethanesulfonate

: [(2,6-bis((S)-1-cyclohexyl-4-isopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl)Pt(pyridine)][OTf]*0.4C6H14

Conditions

Conditions	Yield
In pyridine; dichloromethane byproducts: AgCl; Pt complex was reacted with Ag salt (1 equiv.) in presence of pyridine (1 equiv.) in CH2Cl2 at room temp. for 24 h; filtered through Celite; evapd.; chromd. (silica gel plates, CH2Cl2/MeOH, 10/1); elem. anal.;	99%

...Expand

: 110-54-3
hexane

: 109533-33-7
C56H52N4Pd

: 10102-44-0
Nitrogen dioxide

: 2-nitro-meso-tetramesitylporphyrinatopalladium(II) hexane 1.25-solvate

Conditions

Conditions	Yield
Stage #1: C56H52N4Pd; Nitrogen dioxide In dichloromethane Stage #2: hexane In dichloromethane	99%

...Expand

: 13938-94-8, 15318-33-9, 16353-77-8
bis(triphenylphosphine)(carbonyl)rhodium chloride

: 110-54-3
hexane

: 129880-59-7
N,N-bis((diphenylphosphino)methyl)benzenamine

: [RhCl(CO){PhN(CH2PPh2)2}2]*0.5C6H14

Conditions

Conditions	Yield
Stage #1: bis(triphenylphosphine)(carbonyl)rhodium chloride; N,N-bis((diphenylphosphino)methyl)benzenamine In toluene at 20 - 80℃; Inert atmosphere; Stage #2: hexane Inert atmosphere;	99%

...Expand

: 110-54-3
hexane

: 12080-32-9
cis-[PtCl2(COD)]

: 1486481-56-4
bis(2-isocyanophenyl) phenylphosphonate

: C20H13Cl2N2O3PPt*0.25C6H14

Conditions

Conditions	Yield
In dichloromethane for 2h; Schlenk technique; Inert atmosphere;	99%

...Expand

: chlorobis(cyclooctene)-iridium(I) dimer

: 110-54-3
hexane

: C40H34N2P2

: C80H68Cl2Ir2N4P4*0.15C6H14

Conditions

Conditions	Yield
Stage #1: chlorobis(cyclooctene)-iridium(I) dimer; C40H34N2P2 In benzene for 72h; Glovebox; Schlenk technique; Stage #2: hexane Glovebox; Schlenk technique;	99%

...Expand

: 110-54-3
hexane

: 213914-70-6
(2S)-2-(2-propenyl)octanoic acid

Conditions

Conditions	Yield
With hydrogenchloride; sodium chloride In ethyl acetate	98%

: 110-54-3
hexane

: 394-47-8
2-fluorobenzonitrile

: 5587-42-8
imidazolyl sodium

: 25373-49-3
2-imidazol-1-yl-benzonitrile

Conditions

Conditions	Yield
In chloroform; acetonitrile	98%

...Expand

: 25478-56-2
(tri(p-fluorophenyl)phosphine)3RhCl

: 110-54-3
hexane

: 141556-42-5
[1,3-bis(2,4,6-trimethylphenyl)imidazol]-2-ylidene

: [(CN(C6H2(CH3)3)CHCHN(C6H2(CH3)3))Rh(P(C6H4F)3)2Cl]*0.5C6H14

Conditions

Conditions	Yield
In toluene byproducts: P(p-F-Ph)3; (Ar); std. Schlenk technique; ligand (1 equiv.) was added to Rh complex;toluene was added; soln. was stirred for 16 h; concd.; hexane added; cooled at -20°C for 2 h; filtered; residue washed (hexane); dried in vac. overnight;	98%

...Expand

: 110-54-3
hexane

: 20054-45-9
2-mercapto-N-methylbenzamide

: mercury dichloride

: Hg(SC6H4CONHCH3)2*0.25C6H14

Conditions

Conditions	Yield
In methanol (Ar); addn. of HgCl2 to a soln. of ligand in methanol at room temp., stirring for 2 h; concn., addn. of satd. aq. NaCl, filtration, washing ppt. with satd. aq.NaCl, water, recrystn. (methanol); elem. anal.;	98%

...Expand

N-hexane Specification

The N-hexane, with the CAS registry number 110-54-3, it is also named as Dipropyl. The product's categories are Analytical Chemistry; Solvents for HPLC & Spectrophotometry; Solvents for Spectrophotometry; Anhydrous Solvents; Synthetic Organic Chemistry; n-Paraffins (GC Standard); Standard Materials for GC. It is clear colorless liquids with a petroleum-like odor that is stable, incompatible with oxidizing agents, chlorine, fluorine, magnesium perchlorate. And n-Hexane is highly flammable, so people should keep it away from sources of ignition. What's more, it may be sensitive to light and may also be sensitive to prolonged exposure to heat.

Physical properties about N-hexane are:
(1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.764; (4)ACD/LogD (pH 7.4): 3.764; (5)ACD/BCF (pH 5.5): 427.313; (6)ACD/BCF (pH 7.4): 427.313; (7)ACD/KOC (pH 5.5): 2658.84; (8)ACD/KOC (pH 7.4): 2658.84; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.384; (13)Molar Refractivity: 29.846 cm³; (14)Molar Volume: 127.576 cm³; (15)Polarizability: 11.832×10^-24 cm³; (16)Surface Tension: 20.32 dyne/cm; (17)Enthalpy of Vaporization: 28.85 kJ/mol; (18)Vapour Pressure: 150.927 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 86.10955; (21)MonoIsotopic Mass: 86.10955; (22)Heavy Atom Count: 6; (23)Complexity: 12.

Preparation of N-hexane:
It is produced by the refining of crude oil. The exact composition of the fraction depends largely on the source of the oil (crude or reformed) and the constraints of the refining. The industrial product (usually around 50% by weight of the straight-chain isomer) is the fraction boiling at 65–70 °C.

Uses of N-hexane:
It is used in solvents to extract oils for cooking and as a cleansing agent for shoe, furniture and textile manufacturing. It is mostly used in gasoline. They are also used as a solvent and as a medium for various polymerization reactions. A typical laboratory use of hexanes is to extract oil and grease contaminants from water and soil for analysis. In addition, n-Hexane can react with hex-1-ene to get benzene. This reaction needs reagent H₂ and catalytic agent Pt-Re/h-Al₂O₃ at temperature of 510 °C. The yield is 60%.

Safety information of N-hexane:
When you are using N-hexane, please be cautious about it as the following:It is not only irritating to eyes, respiratory system and skin, but also very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. And it is also risk of impaired fertility. In addition, this chemical may cause lung damage if swallowed. So people should not empty into drains and take precautionary measures against static discharges. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) This material and its container must be disposed of as hazardous waste. Avoid release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
1. SMILES:CCCCCC
2. InChI:InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
3. InChIKey:VLKZOEOYAKHREP-UHFFFAOYAD

The toxicity data of N-hexane is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TCLo	inhalation	190ppm/8W (190ppm)	PERIPHERAL NERVE AND SENSATION: STRUCTURAL CHANGE IN NERVE OR SHEATH	American Journal of Industrial Medicine. Vol. 10, Pg. 111, 1986.
mouse	LCLo	inhalation	120gm/m³ (120000mg/m³)	BEHAVIORAL: GENERAL ANESTHETIC CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 143, Pg. 223, 1929.
mouse	LDLo	intravenous	831mg/kg (831mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Acta Pharmacologica et Toxicologica. Vol. 37, Pg. 56, 1975.
rabbit	LDLo	intravenous	132mg/kg (132mg/kg)		Haematologica. Vol. 58, Pg. 491, 1973.
rat	LC50	inhalation	48000ppm/4H (48000ppm)		Annual Review of Pharmacology and Toxicology. Vol. 22, Pg. 145, 1982.
rat	LD50	oral	25gm/kg (25000mg/kg)		Industrial Health. Vol. 32, Pg. 145, 1994.
rat	LDLo	intraperitoneal	9100mg/kg (9100mg/kg)		Toxicology and Applied Pharmacology. Vol. 1, Pg. 156, 1959.

Product Name

Hexane

Synthetic route

N-hexane Specification

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