Product Name

  • Name

    n-Hexadecane

  • EINECS 208-878-9
  • CAS No. 544-76-3
  • Article Data209
  • CAS DataBase
  • Density 0.773g/cm3
  • Solubility
  • Melting Point 18 C
  • Formula C16H34
  • Boiling Point 286.6°Cat760mmHg
  • Molecular Weight 226.446
  • Flash Point 135°C
  • Transport Information
  • Appearance colourless liquid
  • Safety Slightly toxic by intravenous route. A severe human skin irritant. When heated to decomposition it emits acrid smoke and irritating vapors.
  • Risk Codes R38
  • Molecular Structure Molecular Structure of 544-76-3 (n-Hexadecane)
  • Hazard Symbols Xi
  • Synonyms Cetane;NSC7334;n-Cetane;n-Hexadecane;
  • PSA 0.00000
  • LogP 6.48760

Synthetic route

1-Hexadecene
629-73-2

1-Hexadecene

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With fac-[Mn(1,2-bis(di-isopropylphosphino)ethane)(CO)3(CH2CH2CH3)]; hydrogen In diethyl ether at 25℃; under 37503.8 Torr; for 18h;99%
With methanol; C30H30FeN6O9(3+)*3Cl(1-) at 90℃; under 11251.1 Torr; for 24h; Ionic liquid;81%
With diethyl ether; nickel under 19000 Torr; Hydrogenation;
hexadeca-1,11-diyne
71673-32-0

hexadeca-1,11-diyne

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With cobalt In tetrahydrofuran at 20℃; under 1500.15 Torr;99%
1-Iodooctane
629-27-6

1-Iodooctane

A

Hexadecane
544-76-3

Hexadecane

B

octylcalcium iodide
65284-23-3

octylcalcium iodide

Conditions
ConditionsYield
With Ca slurry In tetrahydrofuran at 50℃; for 2h; Title compound not separated from byproducts;A 20.3%
B 98.6%
1-Iodooctane
629-27-6

1-Iodooctane

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With tetrabutylammonium tetrafluoroborate In N,N-dimethyl-formamide Electrochemical reaction; Inert atmosphere;98%
With manganese; (1,2-dimethoxyethane)dichloronickel(II); 4,4',4-tri-tert-butyl-2,2':6',2-terpyridine In N,N-dimethyl-formamide at 40℃; for 17h; Inert atmosphere;96%
With sodium
Stage #1: 1-Iodooctane With (4,4'-(di-tert-butyl)-2,2'-bipyridine)Ni(cod) In N,N-dimethyl-formamide at 20℃;
Stage #2: With iodobenzene In N,N-dimethyl-formamide at 60℃; for 1.36667h; Sealed tube;
With C28H28Br2N4NiO4S2; phenylmagnesium bromide In tetrahydrofuran at 20℃; for 25h; Kumada Cross-Coupling; Inert atmosphere; Schlenk technique; Glovebox;
1-bromo-octane
111-83-1

1-bromo-octane

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With manganese; (1,2-dimethoxyethane)dichloronickel(II); 4,4',4-tri-tert-butyl-2,2':6',2-terpyridine In N,N-dimethyl-formamide at 40℃; for 12h; Inert atmosphere;98%
With 1-octyl-3-methylimidazolium tetrafluoroborate In N,N-dimethyl-formamide at 20℃; Electrochemical reaction;48%
With sodium
With diethyl ether; sodium
With sodium; xylene
hexadecanyl bromide
112-82-3

hexadecanyl bromide

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With borohydride exchange resin; nickel diacetate In methanol for 3h; Ambient temperature;98%
With hydrogen; lithium 1-naphthalenide; nickel dichloride In tetrahydrofuran at 20℃; under 760.051 Torr; for 2h;98%
With tris-(trimethylsilyl)silane; 1,1'-azobis(1-cyanocyclohexanenitrile) In water at 100℃; for 4h;97%
n-hexadecanoyl chloride
112-67-4

n-hexadecanoyl chloride

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃;97%
Stage #1: n-hexadecanoyl chloride With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 20h;
Stage #2: In ethanol for 7h; Heating; Further stages.;		97%
octylmagnesium bromide
17049-49-9

octylmagnesium bromide

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With silver(I) 4-methylbenzenesulfonate; ethylene dibromide In tetrahydrofuran at 20℃; for 0.5h;97%
With dilithium tetrachlorocuprate; dinitrogen monoxide In tetrahydrofuran; diethyl ether at -40 - 20℃; for 1h; Inert atmosphere; Schlenk technique; Glovebox;
1-Hexadecanol
36653-82-4

1-Hexadecanol

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 20h; Reduction;95%
With molybdenum (IV) sulfide at 320℃; under 80905.8 Torr; Hydrogenation;
With tungsten(IV) sulfide at 350℃; under 88260.9 Torr; Hydrogenation;
1-hexadecylcarboxylic acid
57-10-3

1-hexadecylcarboxylic acid

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With hydrogen In hexane at 160℃; under 22502.3 Torr; for 18h; Molecular sieve; chemoselective reaction;95%
With hydrogen In neat (no solvent) at 250℃; under 6000.6 Torr; for 24h; Catalytic behavior; Autoclave; High pressure;90%
With tris(pentafluorophenyl)borate In cyclohexane at 20℃; for 6h; Schlenk technique; Inert atmosphere; Green chemistry;74%
17-oxatritriacontane
4113-12-6

17-oxatritriacontane

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 20h; Reduction;95%
heptadecanoic acid
506-12-7

heptadecanoic acid

A

Hexadecane
544-76-3

Hexadecane

B

carbon monoxide
201230-82-2

carbon monoxide

Conditions
ConditionsYield
With hydrogen at 200℃; under 7500.75 Torr; for 24h; Microwave irradiation;A 95%
B n/a
ethylmagnesium bromide
925-90-6

ethylmagnesium bromide

myristyl triflate
157999-26-3

myristyl triflate

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With dilithium tetrachlorocuprate In tetrahydrofuran; diethyl ether at -54℃; for 3h;92%
octadecanedioic acid
871-70-5

octadecanedioic acid

A

Hexadecane
544-76-3

Hexadecane

B

carbon monoxide
201230-82-2

carbon monoxide

Conditions
ConditionsYield
With hydrogen at 200℃; under 7500.75 Torr; for 24h; Microwave irradiation;A 92%
B n/a
1-Chlorohexadecan
4860-03-1

1-Chlorohexadecan

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 80℃; for 6h; Product distribution;91%
With sodium tetrahydroborate; 1-{6-[dibutyl(chloro)stannyl]hexyl}-3-methyl-1H-imidazolium iodide In methanol; acetonitrile at 80℃; for 36h; Inert atmosphere;81%
With 2,2'-azobis(isobutyronitrile); tris-(trimethylsilyl)silane In toluene Heating;68 % Chromat.
With hydrogen In n-heptane at 199.84℃; under 22502.3 Torr; Kinetics; Autoclave;
1-tosyl-1-hexadecylhydrazine
146404-40-2

1-tosyl-1-hexadecylhydrazine

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With potassium tert-butylate In tetrahydrofuran Heating;91%
1-iodohexadecane
544-77-4

1-iodohexadecane

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With sodium tetrahydroborate In various solvent(s) at 70℃; for 3h;90%
With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 18℃; for 2h; Product distribution; other time and other NaBH4 mol equiv.;90%
With potassium hydroxide; palladium on activated charcoal; hydrogen at 20℃; Reagens 4: Propylalkohol;
2-bromohexadecane
74036-96-7

2-bromohexadecane

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 80℃; for 6h; Product distribution;90%
hexadec-8-yne
19781-86-3

hexadec-8-yne

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
Stage #1: hexadec-8-yne With tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine In 1,4-dioxane at 20℃; for 0.25h; Inert atmosphere;
Stage #2: With formic acid In 1,4-dioxane at 80℃; Inert atmosphere; chemoselective reaction;		90%
1-Chlorooctane
111-85-3

1-Chlorooctane

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With manganese; (1,2-dimethoxyethane)dichloronickel(II); sodium iodide; 4,4',4-tri-tert-butyl-2,2':6',2-terpyridine In N,N-dimethyl-formamide at 80℃; for 17h; Inert atmosphere;88%
With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium; nickel dichloride In tetrahydrofuran for 48h; Inert atmosphere; Reflux;59%
With magnesium In diethyl ether for 0.683333h; Product distribution; yield of Wurtz reaction product as a function of the nature of trhe halide and experimental conditions;4.3 g
With iodine; magnesium at 170℃;
dodecyl 4-methylbenzenesulphonate
10157-76-3

dodecyl 4-methylbenzenesulphonate

n-butylzinc bromide
92273-73-9

n-butylzinc bromide

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With 1-methyl-1H-imidazole; tris(dibenzylideneacetone)dipalladium (0) In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 80℃; for 40h; Negishi cross-coupling;86%
1-bromo-hexane
111-25-1

1-bromo-hexane

octylmagnesium bromide
17049-49-9

octylmagnesium bromide

A

tetradecane
629-59-4

tetradecane

B

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With silver(I) 4-methylbenzenesulfonate; ethylene dibromide In tetrahydrofuran at 20℃; for 30h;A 2%
B 86%
...Expand
octylmagnesium bromide
17049-49-9

octylmagnesium bromide

(Z)-1,2-bis(ethylseleno)ethene
175538-67-7

(Z)-1,2-bis(ethylseleno)ethene

A

decane
124-18-5

decane

B

octadeca-9Z-ene
1779-13-1

octadeca-9Z-ene

C

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With 1,2-bis(diphenylphosphino)ethane nickel(II) chloride In diethyl ether at 20℃; for 9h;A 56 mg
B 85%
C 115 mg
...Expand
n-octyl methanesulfonate
16156-52-8

n-octyl methanesulfonate

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With manganese; (1,2-dimethoxyethane)dichloronickel(II); sodium iodide; 4,4',4-tri-tert-butyl-2,2':6',2-terpyridine In N,N-dimethyl-formamide at 40℃; for 17h;82%
(trimethylstannyl)lithium
17946-71-3

(trimethylstannyl)lithium

2-bromooctane
557-35-7, 60251-57-2

2-bromooctane

A

octane
111-65-9

octane

(+)-trimethyl-2-octylstannane

(+)-trimethyl-2-octylstannane

C

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
In tetrahydrofuran addn. of Me3SnLi in THF to a soln. of 2-bromooctane in THF at 0°C under Ar; quenching after 1 h with a large excess H2O2, extg. (pentane), washing of extracts (H2O), drying (Na2SO4), GLPC;A n/a
B 81%
C 2.5%
In tetrahydrofuran; diethyl ether addn. of Me3SnLi in THF/ether to a soln. of 2-bromooctane in THF/ether at 0°C under Ar; quenching after 1 h with a large excess H2O2, extg. (pentane), washing of extracts (H2O), drying (Na2SO4), GLPC;A n/a
B 40%
C 8.6%
With DCPH In tetrahydrofuran addn. of Me3SnLi in THF to a soln. of 2-bromooctane in THF at 0°C under Ar; quenching after 1 h with a large excess H2O2, extg. (pentane), washing of extracts (H2O), drying (Na2SO4), GLPC;A n/a
B 23-29
C 2.5%
...Expand
1-bromo-octane
111-83-1

1-bromo-octane

A

Hexadecane
544-76-3

Hexadecane

B

octylcalcium bromide

octylcalcium bromide

Conditions
ConditionsYield
With Ca-solvent slurry obtained from Ca metal evaporated at 900 deg C In tetrahydrofuran at 50℃; for 2h; Product distribution; Effect of solvent on the product yield and distribution is studied for THF, hexane, DME and benzene as solvents. Effect of added radical scavenger -cumene- is also studied.;A 18.3%
B 80.9%
With Ca slurry In tetrahydrofuran at 50℃; for 2h; Title compound not separated from byproducts;A 18.3%
B 80.9%
1-hexadecylcarboxylic acid
57-10-3

1-hexadecylcarboxylic acid

A

pentadecane
629-62-9

pentadecane

B

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With hydrogen In decane at 260℃; under 30003 Torr; Catalytic behavior; Mechanism; Reagent/catalyst; Autoclave;A 19.23%
B 80.56%
With hydrogen In decane at 260℃; under 7500.75 Torr; for 4h; Reagent/catalyst; Time; Pressure; Autoclave;A 69.3%
B 13.8%
With hydrogen at 170℃; under 18751.9 Torr; for 24h; Autoclave;
tosylate de n-hexadecyle
6068-28-6

tosylate de n-hexadecyle

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With sodium tetrahydroborate In various solvent(s) at 70℃; for 3h;80%
With diethyl ether; lithium analate
hexadecanoic acid methyl ester
112-39-0

hexadecanoic acid methyl ester

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
With tris(pentafluorophenyl)borate In cyclohexane at 20℃; for 6h; Schlenk technique; Inert atmosphere; Green chemistry;78%
With molybdenum (IV) sulfide at 300℃; under 88260.9 Torr; Hydrogenation;
With molybdenum (IV) sulfide at 350℃; under 80905.8 Torr; Hydrogenation;
With molybdenum trisulfide at 300℃; under 58840.6 Torr; Hydrogenation;
With hydrogen In hexane at 260℃; under 18751.9 Torr; for 3h; Reagent/catalyst; Autoclave;
1-Iodooctane
629-27-6

1-Iodooctane

isopropylmagnesium bromide
920-39-8

isopropylmagnesium bromide

A

2-methyldecane
6975-98-0

2-methyldecane

B

Hexadecane
544-76-3

Hexadecane

Conditions
ConditionsYield
dilithium tetrachlorocuprate In tetrahydrofuran at 65℃; for 2h;A 78%
B 20%
...Expand
Hexadecane
544-76-3

Hexadecane

2-(4-methylpyridin-3-yl)-4,5-bis(spirocyclopentane)-4,5-dihydro-1Н-imidazole-3-oxide-1-oxyl

2-(4-methylpyridin-3-yl)-4,5-bis(spirocyclopentane)-4,5-dihydro-1Н-imidazole-3-oxide-1-oxyl

[Cu(hfac)2(2-(4-methylpyridin-3-yl)-4,5-bis(spirocyclopentane)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)]2*n-C16H34

[Cu(hfac)2(2-(4-methylpyridin-3-yl)-4,5-bis(spirocyclopentane)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)]2*n-C16H34

Conditions
ConditionsYield
In dichloromethane at 4℃; for 24h;82%
styrene
292638-84-7

styrene

Ph4PCl

Ph4PCl

cl-benzene

cl-benzene

cis-stilben
645-49-8

cis-stilben

(E)-1,2-diphenyl-ethene
103-30-0

(E)-1,2-diphenyl-ethene

decane
124-18-5

decane

Hexadecane
544-76-3

Hexadecane

1,1-Diphenylethylene
530-48-3

1,1-Diphenylethylene

Conditions
ConditionsYield
With sodium acetate; (CH3CN)2PdCl2 In diethyl ether; chlorobenzene80%
...Expand

Hexadecane Consensus Reports

Reported in EPA TSCA Inventory.

Hexadecane Specification

Hexadecane is an alkane hydrocarbon with the chemical formula C16H34. With the CAS No. 544-76-3, is also named as n-Cetane; n-Hexadecylhydride; HEXADECANE-D34; N-HEXADECANE-D34; HEXADECANE, REAGENTPLUS, 99%; N-HEXADECANE, 1000MG, NEAT.  Hexadecane consists of a chain of 16 carbon atoms, with three hydrogen atoms bonded to the two end carbon atoms, and two hydrogens bonded to each of the 14 other carbon atoms. Cetane is often used as a shorthand for cetane number, a measure of the detonation of diesel fuel.

Physical properties about Hexadecane are: (1)ACD/LogP: 8.859; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.86; (4)ACD/LogD (pH 7.4): 8.86; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 1571512.00; (8)ACD/KOC (pH 7.4): 1571512.00; (9)#Freely Rotating Bonds: 13; (10)Index of Refraction: 1.434 ; (11)Molar Refractivity: 76.175 cm3; (12)Molar Volume: 292.644 cm3; (13)Polarizability: 30.198 10-24cm3; (14)Surface Tension: 27.2639999389648 dyne/cm; (15)Density: 0.774 g/cm3; (16)Flash Point: 135 °C; (17)Enthalpy of Vaporization: 50.459 kJ/mol; (18)Boiling Point: 286.568 °C at 760 mmHg; (19)Vapour Pressure: 0.00499999988824129 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3;
(2)InChIKey=DCAYPVUWAIABOU-UHFFFAOYSA-N;
(3)SmilesC(CCCCCCCC)CCCCCCC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intravenous 9821mg/kg (9821mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Acta Pharmacologica et Toxicologica. Vol. 37, Pg. 56, 1975.

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