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1-Phenyloctane
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Name

1-Phenyloctane

 EINECS 218-582-1
CAS No. 2189-60-8 Density 0.86 g/cm3
PSA 0.00000 LogP 4.58960
Solubility N/A Melting Point -36 °C(lit.)
Formula C14H22 Boiling Point 264.5 °C at 760 mmHg
Molecular Weight 190.329 Flash Point 106.6 °C
Transport Information N/A Appearance colourless liquid
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2189-60-8 (1-Octylbenzene) Hazard Symbols N/A
Synonyms

Octane,1-phenyl- (6CI,7CI,8CI);NSC 404115;Octylbenzene;Octylbenzol;Phenyloctane;n-Octylbenzene;

Article Data 150

1-Phenyloctane Synthetic route

28665-60-3

(E)-1-phenyl-1-octene

2189-60-8

Octylbenzene

Conditions
ConditionsYield
Stage #1: (E)-1-phenyl-1-octene With Dimethylphenylsilane; copper(l) chloride In various solvent(s) at 20℃; for 24h; Reduction;
Stage #2: With water; toluene-4-sulfonic acid In various solvent(s) at 20℃; Hydrolysis;		100%
30089-00-0

9-octyl-9-bora-bicyclo[3.3.1]nonane

591-50-4

iodobenzene

2189-60-8

Octylbenzene

Conditions
ConditionsYield
With sodium hydroxide; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In tetrahydrofuran at 65℃; for 16h; Product distribution; other: B-alkylboron compounds, catalysts, bases, solvents, temperatures;99%
With sodium hydroxide; cis-dichloro-1,1'-bis(diphenylphosphino)ferrocene palladium(II) In tetrahydrofuran; water Reaction mixt. is stirred for 16 h at temp. 65°C, cooled to room temp., oxidized with soln. of NaOH in THF-H2O.; Extracted with hexane, washed with water, dried (MgSO4), identified by GLC.;99%
With potassium carbonate; cis-dichloro-1,1'-bis(diphenylphosphino)ferrocene palladium(II) In N,N-dimethyl-formamide Reaction mixt. is stirred for 16 h at temp. 50°C, cooled to room temp., oxidized with soln. of K2CO3 in DMF.; Extracted with hexane, washed with water, dried (MgSO4), identified by GLC.;98%
629-27-6

1-Iodooctane

phenylmagnesium bromide

2189-60-8

Octylbenzene

Conditions
ConditionsYield
With (1R,2R)-bis(dimethylamino)cyclohexane In tetrahydrofuran at 25℃; for 0.25h;99%
With 1,3-bis-(diphenylphosphino)propane; cobalt(II) chloride In tetrahydrofuran at -15℃; for 0.5h;33%
With N,N,N,N,-tetramethylethylenediamine; iron(III) chloride In tetrahydrofuran at 0℃; for 0.5h;97 % Spectr.
111-85-3

1-Chlorooctane

phenylmagnesium bromide

2189-60-8

Octylbenzene

Conditions
ConditionsYield
With 1,3-bis(mesityl)imidazolium chloride; palladium diacetate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 1h; Kumada reaction;97%
With (1R,2R)-bis(dimethylamino)cyclohexane In tetrahydrofuran at 25℃; for 0.25h;10%
With N,N,N,N,-tetramethylethylenediamine; iron(III) chloride In tetrahydrofuran at 40℃; for 0.5h;45 % Spectr.
629-27-6

1-Iodooctane

100-59-4

phenylmagnesium chloride

2189-60-8

Octylbenzene

Conditions
ConditionsYield
With [polymer-incarcerated nickel nanocatalyst] PICB-NHC-Ni (0.25 mol % as Ni) In tetrahydrofuran at 20℃; for 12h;97%
With N,N,N,N,-tetramethylethylenediamine; [((Me)NN2)NiCl] In tetrahydrofuran at 20℃; for 2h; Kumada-Corriu-Tamao coupling reaction; Inert atmosphere;92%
With [Fe(bis(oxazolinylphenyl)amido-Ph)Cl2] In tetrahydrofuran at -40℃; for 1h; Inert atmosphere;92%
16967-02-5

1-phenyl-1-octyne

2189-60-8

Octylbenzene

Conditions
ConditionsYield
Stage #1: 1-phenyl-1-octyne 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;		96%
4119-41-9

1-iodo-3-phenylpropan

6393-56-2

pentylmagnesium chloride

2189-60-8

Octylbenzene

Conditions
ConditionsYield
With copper(l) iodide; lithium chloride In tetrahydrofuran at 20℃; for 1h;96%
3386-35-4

1-octyl p-toluenesulfonate

591-51-5

phenyllithium

2189-60-8

Octylbenzene

Conditions
ConditionsYield
Stage #1: phenyllithium With ZnI2(tmeda) In tetrahydrofuran; dibutyl ether at 0℃; for 0.166667h;
Stage #2: 1-octyl p-toluenesulfonate With iron(III) chloride; magnesium bromide In tetrahydrofuran; dibutyl ether at 0 - 25℃;		95%
(i) CuI, (ii) /BRN= 2418747/; Multistep reaction;
591-50-4

iodobenzene

111-66-0

oct-1-ene

2189-60-8

Octylbenzene

Conditions
ConditionsYield
Stage #1: oct-1-ene With 9-borabicyclo[3.3.1]nonane dimer In tetrahydrofuran at 20℃; for 17h;
Stage #2: iodobenzene With potassium phosphate; 2H(1+)*Cl4Pd(2-)*2H3N; poly[N-isopropylacrylamide-co-diphenyl(4'-styryl)phosphine] In tetrahydrofuran; 1,4-dioxane at 100℃; for 1.5h; Suzuki-Miyaura reaction;		95%
111-83-1

1-bromo-octane

100-58-3

phenylmagnesium bromide

2189-60-8

Octylbenzene

Conditions
ConditionsYield
With N,N,N,N,-tetramethylethylenediamine; cobalt(III) acetylacetonate In tetrahydrofuran at 0℃; for 0.666667h; Inert atmosphere; chemoselective reaction;95%
With triphenyl phosphite; silver(I) bromide In diethyl ether; hexane for 5h; Inert atmosphere; Reflux;88%
With C20H26Cl2FeN4 In tetrahydrofuran at 45℃; for 0.666667h; Inert atmosphere;72 %Spectr.
With N,N,N,N,-tetramethylethylenediamine; C34H46Cl4N10Ni2O2 In tetrahydrofuran at 20℃; for 1.33333h; Reagent/catalyst; Temperature; Solvent; Inert atmosphere; Schlenk technique;83 %Spectr.

1-Phenyloctane Chemical Properties

Molecule structure of n-Octylbenzene (CAS NO.2189-60-8):

IUPAC Name: Octylbenzene 
Molecular Weight: 190.32448 g/mol
Molecular Formula: C14H22 
Density: 0.86 g/cm3 
Melting Point: −36 °C(lit.)
Boiling Point: 264.5 °C at 760 mmHg 
Flash Point: 106.6 °C
Index of Refraction: 1.486
Molar Refractivity: 63.59 cm3
Molar Volume: 221.2 cm3
Polarizability: 25.21×10-24 cm3
Surface Tension: 31 dyne/cm
Enthalpy of Vaporization: 48.21 kJ/mol
Vapour Pressure: 0.0158 mmHg at 25 °C
XLogP3: 6.6
Rotatable Bond Count: 7
Exact Mass: 190.172151
MonoIsotopic Mass: 190.172151
Heavy Atom Count: 14
Canonical SMILES: CCCCCCCCC1=CC=CC=C1
InChI: InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3
InChIKey: CDKDZKXSXLNROY-UHFFFAOYSA-N
EINECS: 218-582-1

1-Phenyloctane Safety Profile

Safety Statements: 23-24/25 
S23:Do not breathe vapour. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3

1-Phenyloctane Specification

 n-Octylbenzene (CAS NO.2189-60-8) is also named as 1-Phenyloctane ; AI3-16044 ; NSC 404115 ; Octylbenzene ; Phenyloctane ; Benzene, octyl- ; Octane, 1-phenyl- (8CI) . n-Octylbenzene (CAS NO.2189-60-8) is colourless liquid. It is stable and combustible. It can be incompatible with strong oxidizing agents.

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