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Hexadecane

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Name

Hexadecane

EINECS 208-878-9
CAS No. 544-76-3 Density 0.773g/cm3
PSA 0.00000 LogP 6.48760
Solubility N/A Melting Point 18 C
Formula C16H34 Boiling Point 286.6°Cat760mmHg
Molecular Weight 226.446 Flash Point 135°C
Transport Information N/A 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;

Article Data 209

Hexadecane Synthetic route

629-73-2

1-Hexadecene

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;
71673-32-0

hexadeca-1,11-diyne

544-76-3

Hexadecane

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

1-Iodooctane

A

544-76-3

Hexadecane

B

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%
629-27-6

1-Iodooctane

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;
111-83-1

1-bromo-octane

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
112-82-3

hexadecanyl bromide

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%
112-67-4

n-hexadecanoyl chloride

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%
17049-49-9

octylmagnesium bromide

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;
36653-82-4

1-Hexadecanol

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;
57-10-3

1-hexadecylcarboxylic acid

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%

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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