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| CAS No.: | 2189-60-8 |
|---|---|
| Name: | 1-Octylbenzene |
| Article Data: | 150 |
| Molecular Structure: | |
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| Formula: | C14H22 |
| Molecular Weight: | 190.329 |
| Synonyms: | Octane,1-phenyl- (6CI,7CI,8CI);NSC 404115;Octylbenzene;Octylbenzol;Phenyloctane;n-Octylbenzene; |
| EINECS: | 218-582-1 |
| Density: | 0.86 g/cm3 |
| Melting Point: | -36 °C(lit.) |
| Boiling Point: | 264.5 °C at 760 mmHg |
| Flash Point: | 106.6 °C |
| Appearance: | colourless liquid |
| Safety: | 23-24/25 |
| PSA: | 0.00000 |
| LogP: | 4.58960 |
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- 28665-60-3
(E)-1-phenyl-1-octene
- 2189-60-8
Octylbenzene
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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. |
| Conditions | Yield |
|---|---|
| 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. |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; lithium chloride In tetrahydrofuran at 20℃; for 1h; | 96% |
| Conditions | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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. |
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Chemistry
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
Safety Profile
Safety Statements: 23-24/25
S23:Do not breathe vapour.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
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.