Product Name

  • Name

    Propylbenzene

  • EINECS 203-132-9
  • CAS No. 103-65-1
  • Article Data757
  • CAS DataBase
  • Density 0.862 g/cm3
  • Solubility Slightly soluble in water, miscible with most organic solvents
  • Melting Point -99 °C(lit.)
  • Formula C9H12
  • Boiling Point 160.5 °C at 760 mmHg
  • Molecular Weight 120.194
  • Flash Point 42.1 °C
  • Transport Information UN 2364 3/PG 3
  • Appearance Colourless or light yellow liquid
  • Safety 24-37-61-62
  • Risk Codes 10-37-51/53-65
  • Molecular Structure Molecular Structure of 103-65-1 (Propylbenzene)
  • Hazard Symbols IrritantXi,DangerousN,HarmfulXn
  • Synonyms 1-Phenylpropane;1-Propylbenzene;Isocumene;NSC 16941;n-Propylbenzene;
  • PSA 0.00000
  • LogP 2.63910

Synthetic route

allylbenzene
300-57-2

allylbenzene

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With Pt-Sn-citrate; hydrogen In methanol at 50℃; under 3800 Torr; for 3h; var. temperatures; var. pressures;100%
With Pt-Sn-citrate; hydrogen In methanol at 50℃; under 3800 Torr; for 3h;100%
With C49H60BF2IrN5(1+)*C32H12BF24(1-); hydrogen In 1,2-dichloro-ethane at 20℃; for 0.166667h; Reagent/catalyst; Schlenk technique;100%
1-phenylpropene
637-50-3

1-phenylpropene

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With C28H18Co(1-)*K(1+)*2C4H10O2; hydrogen In toluene at 60℃; under 1500.15 Torr; for 24h; Temperature; Time; Reagent/catalyst; chemoselective reaction;100%
With iron(III) chloride; lithium aluminium tetrahydride; hydrogen In tetrahydrofuran at 18℃; under 750.075 Torr; for 20h; Inert atmosphere; Sealed tube;100%
In methanol for 0.5h; UV-irradiation;99%
1-phenyl-propan-1-one
93-55-0

1-phenyl-propan-1-one

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With hydrogen In ethanol at 39.84℃; under 760.051 Torr; for 5h;100%
With hydrogen In 1,4-dioxane at 200℃; under 15001.5 Torr;95.8%
Stage #1: 1-phenyl-propan-1-one With iron(III) chloride In methanol at 20℃; for 0.05h;
Stage #2: In methanol at 20℃; for 0.166667h; chemoselective reaction;		91%
1-propenylbenzene
873-66-5

1-propenylbenzene

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With hydrogen; sodium triethylborohydride In tetrahydrofuran under 30003 Torr; for 20h; Catalytic behavior; Inert atmosphere;100%
With water; zinc; chloro(1,5-cyclooctadiene)rhodium(I) dimer In 1,4-dioxane at 90℃; for 20h;99%
With [Fe(nacnac)dippCH2SiMe3]; N-butylamine; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In benzene-d6 at 20℃; for 16h; Sealed tube; Schlenk technique; Glovebox; Inert atmosphere;99%
1,1,3,3-Tetramethyldisiloxane
3277-26-7

1,1,3,3-Tetramethyldisiloxane

2-phenoxy-1-phenylpropane-1, 3-diol
70110-65-5

2-phenoxy-1-phenylpropane-1, 3-diol

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With tris(pentafluorophenyl)borate; water In dichloromethane at 20℃; for 16h; Inert atmosphere;100%
1-Phenyl-1-propanol
93-54-9

1-Phenyl-1-propanol

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With chloro-trimethyl-silane; acetonitrile; sodium iodide In hexane for 24h; Ambient temperature;99%
With chloro-trimethyl-silane; acetonitrile; sodium iodide In hexane for 24h; Ambient temperature;99%
With hydrogen In ethanol at 80℃; under 2250.23 Torr; for 3h; Catalytic behavior; Temperature; Solvent; Inert atmosphere;94%
1-Bromo-3-phenylpropane
637-59-2

1-Bromo-3-phenylpropane

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With LiCrH4*2LiCl*2THF In tetrahydrofuran at 25℃; for 12h;99%
With indium(III) chloride; sodium tetrahydroborate In acetonitrile at 20℃; for 2h;95%
With sodium tetrahydroborate; water In methanol at 20℃; for 0.5h;87%
(η5-C5H5)Fe(CO)2CH2CH2C6H5

(η5-C5H5)Fe(CO)2CH2CH2C6H5

trimethylsilan
993-07-7

trimethylsilan

A

3-phenyl-propionaldehyde
104-53-0

3-phenyl-propionaldehyde

B

C5H5Fe(CO)H(Si(CH3)3)2

C5H5Fe(CO)H(Si(CH3)3)2

C

C5H5Fe(CO)4

C5H5Fe(CO)4

D

Propylbenzene
103-65-1

Propylbenzene

E

trimethyl(3-phenylpropoxy)silane
14629-60-8

trimethyl(3-phenylpropoxy)silane

Conditions
ConditionsYield
In benzene-d6 react. of Fe complex and HSiMe3 in benzene, 90°C, 9 h; yields detd. by (1)H-NMR (C5H5Fe(CO)H(SiMe3)2; elem. anal.) and GL-chromy. (other products);A 0%
B 91%
C 10%
D 0%
E 98%
...Expand
1-Phenylprop-1-yne
673-32-5

1-Phenylprop-1-yne

A

cis-1-phenyl-1-propylene
766-90-5

cis-1-phenyl-1-propylene

B

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With hydrogen In methanol at 30℃; under 760.051 Torr; for 2h;A 97%
B 3%
With hydrogen; poly(amidoamine) dendron-stabilised Pd(0) nanoparticle In dichloromethane at 25℃; under 760.051 Torr; for 1h;A 96%
B 4%
With hydrogen; Et4N In 1,2-dimethoxyethane at 100℃; under 38000 Torr; for 18h; Product distribution; further unsaturated compounds of different types;A 8%
B 90%
bis(3-phenylpropyl) selenide

bis(3-phenylpropyl) selenide

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With samarium diiodide In tetrahydrofuran at 67℃; Irradiation;97%
3-Phenylpropenol
104-54-1

3-Phenylpropenol

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With palladium dichloride In methanol at 40℃; for 18h; Inert atmosphere; Green chemistry; chemoselective reaction;96%
With [IrCl(CO)(PPh3)2]; hydrazine hydrate; potassium hydroxide In methanol at 160℃; for 3h; Wolff-Kishner Reduction; Sealed tube;81%
With [IrCl(CO)(PPh3)2]; hydrazine hydrate; potassium hydroxide In methanol at 160℃; for 3h; Sealed tube;81%
1-(4-chlorophenyl)-1-propanol
13856-85-4

1-(4-chlorophenyl)-1-propanol

A

Propylbenzene
103-65-1

Propylbenzene

B

1-Phenyl-1-propanol
93-54-9

1-Phenyl-1-propanol

Conditions
ConditionsYield
With potassium hydroxide; hydrogen; Aliquat 336; palladium on activated charcoal In 2,2,4-trimethylpentane at 50℃; for 0.833333h; Product distribution; various time, solvents; also in the presence of various aromatic halides as promoters; further benzylic alcohols;A 96%
B 4%
(cp)Fe(CO)2(COCH2CH2Ph)

(cp)Fe(CO)2(COCH2CH2Ph)

trimethylstannane
1631-73-8

trimethylstannane

A

3-phenyl-propionaldehyde
104-53-0

3-phenyl-propionaldehyde

B

C5H5Fe(CO)H(Sn(CH3)3)2

C5H5Fe(CO)H(Sn(CH3)3)2

C

3-Phenyl-1-propanol
122-97-4

3-Phenyl-1-propanol

D

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
In benzene-d6 react. of Fe complex and HSnMe3 in benzene, 120°C, 7 h; yields detd. by (1)H-NMR (C5H5Fe(CO)H(SnMe3)2; elem. anal.) and GL-chromy. (other products);A <3
B 73%
C 96%
D 0%
In benzene-d6 Irradiation (UV/VIS); irradn. of Fe complex and HSnMe3 in benzene for 6 h; yields detd. by (1)H-NMR and GL-chromy.;A 79%
B 82%
C 0%
D 0%
...Expand
1-Phenylprop-1-yne
673-32-5

1-Phenylprop-1-yne

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With tetrahydroxydiboron; palladium 10% on activated carbon; water In dichloromethane at 20℃; for 5h; Inert atmosphere;95%
With 2C2H3O2(1-)*Pd(2+)*3Na(1+)*C18H12O9PS3(3-); hydrogen; glycerol at 100℃; under 2250.23 Torr; for 2h; Schlenk technique;92%
With hydrogen; palladium on activated charcoal In hexane under 1520 Torr; Thermodynamic data; ΔH;
N-benzyl-2-phenylethylamine
3647-71-0

N-benzyl-2-phenylethylamine

triethylaluminum
97-93-8

triethylaluminum

A

Propylbenzene
103-65-1

Propylbenzene

B

phenethylamine
64-04-0

phenethylamine

C

1,1'-(1,2-ethanediyl)bisbenzene
103-29-7

1,1'-(1,2-ethanediyl)bisbenzene

D

toluene
108-88-3

toluene

Conditions
ConditionsYield
In benzene for 38h; Irradiation;A 50%
B 95%
C n/a
D 14%
...Expand
propyl bromide
106-94-5

propyl bromide

triphenylphosphine
603-35-0

triphenylphosphine

A

Propylbenzene
103-65-1

Propylbenzene

B

diphenylphosphinopropane
7650-84-2

diphenylphosphinopropane

Conditions
ConditionsYield
Stage #1: triphenylphosphine With lithium In diethyl ether at 20℃; for 3h; Inert atmosphere;
Stage #2: propyl bromide In diethyl ether at 0 - 30℃; for 2.5h;		A 94.8%
B 92.4%
Stage #1: triphenylphosphine With lithium In diethyl ether at 20℃; for 3h; Inert atmosphere;
Stage #2: propyl bromide In diethyl ether at 0 - 30℃; for 1.5h; Inert atmosphere;
...Expand
3-Phenylpropionic acid
501-52-0

3-Phenylpropionic acid

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃;94%
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 20h;94%
With 1,1,3,3-Tetramethyldisiloxane; tris(pentafluorophenyl)borate In benzene-d6 at 23℃; for 1h; Glovebox; Schlenk technique;100 %Spectr.
(η5-C5H5)Fe(CO)2CH2CH2C6H5

(η5-C5H5)Fe(CO)2CH2CH2C6H5

trimethylstannane
1631-73-8

trimethylstannane

A

3-phenyl-propionaldehyde
104-53-0

3-phenyl-propionaldehyde

B

C5H5Fe(CO)H(Sn(CH3)3)2

C5H5Fe(CO)H(Sn(CH3)3)2

C

3-Phenyl-1-propanol
122-97-4

3-Phenyl-1-propanol

D

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
In benzene-d6 react. of Fe complex and HSnMe3 in benzene, 60°C, 13 h; yields detd. by (1)H-NMR (C5H5Fe(CO)H(SnMe3)2; elem. anal.) and GL-chromy. (other products);A 0%
B 88%
C 94%
D <3
In benzene-d6 Irradiation (UV/VIS); irradn. of Fe complex and HSnMe3 in benzene for 7 h; yields detd. by (1)H-NMR and GL-chromy.;A 0%
B 85%
C <3
D 86%
...Expand
1-Phenylprop-1-yne
673-32-5

1-Phenylprop-1-yne

A

1-propenylbenzene
873-66-5

1-propenylbenzene

B

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With C41H38BFeN3P2; hydrogen In tetrahydrofuran at 20 - 90℃; under 7500.75 Torr; for 27h; Inert atmosphere;A 94%
B 11%
With formic acid; para-xylene; 1,3-bis(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-pyrimidin-1-ium palladium (divinyltetramethyldisiloxane); triethylamine In acetonitrile at 80℃; for 2h; Catalytic behavior; Inert atmosphere; Schlenk technique; Reflux; chemoselective reaction;
With C42H44ClN4P2Ru(1+)*Cl(1-); potassium tert-butylate; isopropyl alcohol at 80℃; for 72h; Schlenk technique; Inert atmosphere;A n/a
B 77 %Spectr.
With hydrogen; iron(II) acetate; diisobutylaluminium hydride In tetrahydrofuran; toluene at 30℃; under 1500.15 Torr; for 3h; stereoselective reaction;A n/a
B n/a
1-Chloropropane
540-54-5

1-Chloropropane

triphenylphosphine
603-35-0

triphenylphosphine

A

Propylbenzene
103-65-1

Propylbenzene

B

diphenylphosphinopropane
7650-84-2

diphenylphosphinopropane

Conditions
ConditionsYield
Stage #1: triphenylphosphine With lithium In tetrahydrofuran at 20℃; for 3h; Inert atmosphere;
Stage #2: 1-Chloropropane In tetrahydrofuran at 5 - 50℃; for 6.25h;		A 93.5%
B 91.6%
...Expand
Cinnamyl acetate
21040-45-9

Cinnamyl acetate

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; nickel dichloride In methanol at -20℃; for 0.5h;93%
(2-bromopropyl)-benzene
2114-39-8

(2-bromopropyl)-benzene

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; 2,2'-azobis(isobutyronitrile); polystyrene-supported organotin catalyst In N,N-dimethyl acetamide at 80℃; for 6.5h;93%
With indium(III) chloride; sodium tetrahydroborate In acetonitrile at 20℃; for 2h;90%
With triethylsilane; indium(III) chloride; triethyl borane In hexane; dichloromethane at 20℃; for 2h;83%
Multi-step reaction with 2 steps
1: tetrahydrofuran / 0.5 h / 20 °C / Glovebox; Sealed tube; Irradiation
2: sodium methylate / 12 h / 20 °C / Glovebox; Sealed tube; Irradiation
View Scheme
cis-1-phenyl-1-propylene
766-90-5

cis-1-phenyl-1-propylene

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With hydrogen; sodium triethylborohydride In tetrahydrofuran at 23℃; under 30003 Torr; for 20h; Reagent/catalyst; Autoclave;92%
With hydrogen; sodium triethylborohydride In tetrahydrofuran at 23℃; under 30402 Torr; for 70h; Catalytic behavior; Inert atmosphere; Schlenk technique;36%
With hydrogen; sodium triethylborohydride In tetrahydrofuran at 23℃; under 30402 Torr; for 18h; Reagent/catalyst; Glovebox; Inert atmosphere;12%
5-[3-Phenyl(1,1-(2)H2)prop-2-enyloxy]-1-phenyltetrazole

5-[3-Phenyl(1,1-(2)H2)prop-2-enyloxy]-1-phenyltetrazole

A

5-phenyl-1H-tetrazolone
5097-82-5

5-phenyl-1H-tetrazolone

B

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With formic acid; palladium on activated charcoal In ethanol; benzene for 0.166667h; Heating; Yields of byproduct given;A n/a
B 92%
With formic acid; palladium on activated charcoal In ethanol; benzene for 0.0833333h; Heating; Yield given. Yields of byproduct given;
cinnamyl chloride
2687-12-9

cinnamyl chloride

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; water In methanol at 20℃; for 0.166667h;92%
1-Bromo-3-phenylpropane
637-59-2

1-Bromo-3-phenylpropane

ethylmagnesium bromide
925-90-6

ethylmagnesium bromide

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In tetrahydrofuran at -78 - 67℃;91%
(η5-C5H5)Fe(CO)(PPh3)(C(O)CH2CH2Ph)

(η5-C5H5)Fe(CO)(PPh3)(C(O)CH2CH2Ph)

trimethylstannane
1631-73-8

trimethylstannane

A

3-phenyl-propionaldehyde
104-53-0

3-phenyl-propionaldehyde

B

C5H5Fe(CO)H(Sn(CH3)3)2

C5H5Fe(CO)H(Sn(CH3)3)2

C

3-Phenyl-1-propanol
122-97-4

3-Phenyl-1-propanol

D

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
In benzene-d6 react. of Fe complex and HSnMe3 in benzene, 120°C, 6 h; yields detd. by (1)H-NMR and GL-chromy.;A <3
B 91%
C 91%
D <3
In benzene-d6 Irradiation (UV/VIS); irradn. of Fe complex and HSnMe3 in benzene for 24 h; yields detd. by (1)H-NMR and GL-chromy.;A 0%
B 0%
C <3
D 37%
...Expand
3-phenylprop-2-en-1-yl bromide
4392-24-9

3-phenylprop-2-en-1-yl bromide

Propylbenzene
103-65-1

Propylbenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; water In methanol at 20℃; for 0.25h;91%
1-phenyl-propan-1-one
93-55-0

1-phenyl-propan-1-one

A

Propylbenzene
103-65-1

Propylbenzene

B

1-Phenyl-1-propanol
93-54-9

1-Phenyl-1-propanol

Conditions
ConditionsYield
With sodium tetrahydroborate; aluminium trichloride In tetrahydrofuran for 2h; Heating;A 90%
B 7 % Chromat.
With sodium tetrahydroborate; aluminium trichloride In tetrahydrofuran for 2h; Ambient temperature; Yield given. Yields of byproduct given;
With hydrogen In toluene at 80℃; under 15001.5 Torr; for 24h; Autoclave; chemoselective reaction;
With hydrogen In tetrahydrofuran at 50℃; under 15001.5 Torr; for 24h; Autoclave; chemoselective reaction;
Propylbenzene
103-65-1

Propylbenzene

propylcyclohexane
1678-92-8

propylcyclohexane

Conditions
ConditionsYield
With Ti8O8(14+)*6C8H4O4(2-)*4O(2-)*3.3Li(1+)*0.7Co(2+)*0.7C4H8O*0.7H(1-); hydrogen In neat (no solvent) at 120℃; under 37503.8 Torr; for 18h;100%
With nickel at 220 - 240℃; under 73550.8 Torr; Hydrogenation;
With platinum(IV) oxide; acetic acid Hydrogenation;
Propylbenzene
103-65-1

Propylbenzene

4-(methoxymethoxy)-4'-methoxybenzophenone
115499-97-3

4-(methoxymethoxy)-4'-methoxybenzophenone

1-(4-methoxymethoxyphenyl)-1-(4-methoxyphenyl)-2-phenylbutan-1-ol
671791-56-3

1-(4-methoxymethoxyphenyl)-1-(4-methoxyphenyl)-2-phenylbutan-1-ol

Conditions
ConditionsYield
Stage #1: phenylpropane With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; potassium tert-butylate In tetrahydrofuran; hexane at 20℃; for 0.5h;
Stage #2: 4-(methoxymethoxy)-4'-methoxybenzophenone In tetrahydrofuran; hexane at -78 - 20℃; for 4.5h;		97%
Stage #1: phenylpropane With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; potassium tert-butylate
Stage #2: 4-(methoxymethoxy)-4'-methoxybenzophenone		97%
Propylbenzene
103-65-1

Propylbenzene

2,4-dinitro-1-propylbenzene
24503-35-3

2,4-dinitro-1-propylbenzene

Conditions
ConditionsYield
With nitric acid; Chloroacetic anhydride at 50℃; for 4h;96%
With sulfuric acid; nitric acid at 0 - 20℃;89%
With sulfuric acid; nitric acid
With sulfuric acid; nitric acid
With sulfuric acid; nitric acid at 0 - 20℃; for 0.5h;
2-Iodobenzoic acid
88-67-5

2-Iodobenzoic acid

Propylbenzene
103-65-1

Propylbenzene

1-(4-propylphenyl)-1H-1λ3-benzo[b]iodo-3(2H)-one
1427465-30-2

1-(4-propylphenyl)-1H-1λ3-benzo[b]iodo-3(2H)-one

Conditions
ConditionsYield
Stage #1: 2-Iodobenzoic acid With Oxone; sulfuric acid at 5 - 20℃; for 0.5h;
Stage #2: phenylpropane In dichloromethane at 5 - 20℃; for 3h;		94%
Propylbenzene
103-65-1

Propylbenzene

1-Phenyl-1-propanol
93-54-9

1-Phenyl-1-propanol

Conditions
ConditionsYield
With C20H24B10Cl4FeN6; dihydrogen peroxide In methanol at 20℃; for 6h;93%
With lithium aluminium tetrahydride; 2,2'-azobis(isobutyronitrile); oxygen Kinetics; relative chain propagation rates;
With NADPH In dimethyl sulfoxide at 30℃; pH=7.4; Product distribution; Further Variations:; Reagents;99 % Chromat.
Propylbenzene
103-65-1

Propylbenzene

1-phenyl-propan-1-one
93-55-0

1-phenyl-propan-1-one

Conditions
ConditionsYield
With potassium permanganate; Rexyn 101 H ion exchange resin In dichloromethane for 5.45h; Heating;93%
With potassium permanganate on Zeolite beta In 1,2-dichloro-ethane for 96h; Ambient temperature;92%
With sodium bromate; sulfuric acid; silica gel at 20℃; for 3h;92%
Propylbenzene
103-65-1

Propylbenzene

2-bromo-1-phenyl-1-propanone
2114-00-3

2-bromo-1-phenyl-1-propanone

Conditions
ConditionsYield
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); water In ethyl acetate at 60℃; for 6h; Wohl-Ziegler Bromination;93%
With hydrogen bromide; oxygen In water; ethyl acetate at 20℃; for 10h; Irradiation;61%

Propylbenzene Consensus Reports

Reported in EPA TSCA Inventory.

Propylbenzene Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Propylbenzene Specification

The Isocumene with CAS registry number of 103-65-1 is also known as Benzene,propyl-. The IUPAC name is Propylbenzene. It belongs to product categories of Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC). Its EINECS registry number is 203-132-9. In addition, the formula is C9H12 and the molecular weight is 120.21. This chemical is a colourless or light yellow liquid that slightly soluble in water and miscible with most organic solvents. It may cause damage to health and should be sealed in ventilated, cool place away from fire, heat. What's more, this chemical can be used as solvent and organic synthesis intermediate.

Physical properties about Isocumene are: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 410.4; (6)ACD/BCF (pH 7.4): 410.4; (7)ACD/KOC (pH 5.5): 2583.08; (8)ACD/KOC (pH 7.4): 2583.08; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.494; (11)Molar Refractivity: 40.43 cm3; (12)Molar Volume: 138.7 cm3; (13)Surface Tension: 29.6 dyne/cm; (14)Density: 0.866 g/cm3; (15)Flash Point: 42.1 °C; (16)Enthalpy of Vaporization: 38.08 kJ/mol; (17)Boiling Point: 160.5 °C at 760 mmHg; (18)Vapour Pressure: 3.09 mmHg at 25 °C.

Preparation of Isocumene: it is prepared by reaction of N-methoxy-2-phenyl-butyramide. The reaction needs reagents Li, 4,4'-di-tert-butylbiphenyl and solvent tetrahydrofuran with other condition of heating for 2 hours. The yield is about 60%.

Isocumene is prepared by reaction of N-methoxy-2-phenyl-butyramide.

Uses of Isocumene: it is used to produce benzoic acid. The reaction occurs with reagent O2 and solvent CHCl3 with other condition of irradiation for 12 hours. The yield is about 80%.

Isocumene is used to produce benzoic acid.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to respiratory system and flammable. It may cause lung damage if swallowed and is toxic to aquatic organisms that may cause long-term adverse effects in the aquatic environment. During using it, wear suitable gloves and avoid contact with skin. Avoid release to the environment. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCC1=CC=CC=C1
2. InChI: InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
3. InChIKey: ODLMAHJVESYWTB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LCLo inhalation 20gm/m3 (20000mg/m3) BEHAVIORAL: GENERAL ANESTHETIC

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

CARDIAC: OTHER CHANGES		 Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 143, Pg. 223, 1929.
rat LC50 inhalation 65000ppm/2H (65000ppm)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 34, 1986.
rat LD50 oral 6040mg/kg (6040mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

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