Benzene,1-(1,1-dimethylethyl)-3-ethyl- supplier

Name
1-TERT-BUTYL-3-ETHYLBENZENE
EINECS
CAS No. 14411-56-4
Article Data7
CAS DataBase
Density 0.858 g/cm³
Solubility
Melting Point -75.4 °C
Formula C₁₂H₁₈
Boiling Point 203.6 °C at 760 mmHg
Molecular Weight 162.275
Flash Point 71 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms Benzene,1-tert-butyl-3-ethyl- (6CI);1-(1,1-Dimethylethyl)-3-ethylbenzene;1-Ethyl-3-(1,1-dimethylethyl)benzene;1-tert-Butyl-3-ethylbenzene;m-tert-Butylethylbenzene;
PSA 0.00000
LogP 3.54650

Synthetic route

: 16358-63-7
1,3-di-tert-butyl-5-ethylbenzene

: 108-88-3
toluene

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

Conditions

Conditions	Yield
With hydrogen fluoride at 0℃;

: 594-19-4
tert.-butyl lithium

: 12203-31-5
(Ethylbenzene)tricarbonylchromium

A: 100-41-4
ethylbenzene

B: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

C: 7364-19-4
4-ethyl-tert-butylbenzene

Conditions

Conditions	Yield
With N-Bromosuccinimide 1) THF / -40 deg C / 2h 2) -40 deg C to r.t./ 1h; Yield given. Multistep reaction;	A 12 % Chromat. B n/a C 5 % Chromat.
With N-Bromosuccinimide 1) THF / -40 deg C / 2h 2) -40 deg C to r.t./ 1h; Yield given. Multistep reaction;	A 12 % Chromat. B 58 % Chromat. C n/a

...Expand

: 507-20-0
tertiary butyl chloride

: 100-41-4
ethylbenzene

: 7705-08-0
iron(III) chloride

A: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

B: 7364-19-4
4-ethyl-tert-butylbenzene

Conditions

Conditions	Yield
at -10℃; Product distribution;

...Expand

: 253185-03-4, 253185-04-5
tert-butylbenzene

: 74-85-1
ethene

: 930-66-5
1-chlorocyclohexene

sodium: sodium

A: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

B: 7364-19-4
4-ethyl-tert-butylbenzene

C: 132871-86-4
1-(tert-butyl)-2-ethylbenzene

Conditions

Conditions	Yield
at 304℃; under 26478.3 Torr;

...Expand

: 507-20-0
tertiary butyl chloride

: 100-41-4
ethylbenzene

: 7664-39-3
hydrogen fluoride

A: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

B: 7364-19-4
4-ethyl-tert-butylbenzene

C: 16358-63-7
1,3-di-tert-butyl-5-ethylbenzene

Conditions

Conditions	Yield
at 0 - 5℃; Product distribution;

...Expand

: 100-41-4
ethylbenzene

: 7664-39-3
hydrogen fluoride

: 115-11-7
isobutene

A: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

B: 7364-19-4
4-ethyl-tert-butylbenzene

C: 16358-63-7
1,3-di-tert-butyl-5-ethylbenzene

Conditions

Conditions	Yield
at 0 - 5℃; Product distribution;

...Expand

: 100-41-4
ethylbenzene

: 75-65-0
tert-butyl alcohol

A: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

B: 7364-19-4
4-ethyl-tert-butylbenzene

Conditions

Conditions	Yield
With ZSM-5(50) zeolite at 200℃; Catalytic behavior; Flow reactor; Gas phase; regioselective reaction;

...Expand

: 100-41-4
ethylbenzene

: 75-65-0
tert-butyl alcohol

A: 105-05-5
1,4-diethylbenzene

B: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

C: 7364-19-4
4-ethyl-tert-butylbenzene

Conditions

Conditions	Yield
With ZSM-5(25) zeolite at 200℃; Catalytic behavior; Temperature; Gas phase; Flow reactor; regioselective reaction;

...Expand

: 100-41-4
ethylbenzene

: 75-65-0
tert-butyl alcohol

A: 141-93-5
m-diethylbenzene

B: 105-05-5
1,4-diethylbenzene

C: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

D: 7364-19-4
4-ethyl-tert-butylbenzene

E: 71-43-2
benzene

Conditions

Conditions	Yield
With ZSM-5(75) zeolite at 400℃; Catalytic behavior; Gas phase; Flow reactor; regioselective reaction;

...Expand

: 100-41-4
ethylbenzene

: 75-65-0
tert-butyl alcohol

A: 141-93-5
m-diethylbenzene

B: 105-05-5
1,4-diethylbenzene

C: 1746-23-2
4-tert-Butylstyrene

D: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

E: 7364-19-4
4-ethyl-tert-butylbenzene

F: 71-43-2
benzene

Conditions

Conditions	Yield
With ZSM-5(25) zeolite at 400℃; Catalytic behavior; Gas phase; Flow reactor; regioselective reaction;

...Expand

: 100-41-4
ethylbenzene

: 75-65-0
tert-butyl alcohol

A: 105-05-5
1,4-diethylbenzene

B: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

C: 7364-19-4
4-ethyl-tert-butylbenzene

D: 71-43-2
benzene

Conditions

Conditions	Yield
With ZSM-5(25) zeolite at 300℃; Catalytic behavior; Flow reactor; Gas phase; regioselective reaction;

...Expand

: 100-41-4
ethylbenzene

: 75-65-0
tert-butyl alcohol

A: 105-05-5
1,4-diethylbenzene

B: 1746-23-2
4-tert-Butylstyrene

C: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

D: 7364-19-4
4-ethyl-tert-butylbenzene

E: 71-43-2
benzene

Conditions

Conditions	Yield
With ZSM-5(25) zeolite at 350℃; Catalytic behavior; Gas phase; Flow reactor; regioselective reaction;

...Expand

: 100-41-4
ethylbenzene

: 75-65-0
tert-butyl alcohol

A: 141-93-5
m-diethylbenzene

B: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

C: 7364-19-4
4-ethyl-tert-butylbenzene

Conditions

Conditions	Yield
With ZSM-5(75) zeolite at 350℃; Catalytic behavior; Gas phase; Flow reactor; regioselective reaction;

...Expand

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: C12H17I

Conditions

Conditions	Yield
With iodine In nitromethane at 120℃; for 1h; Sealed tube; regioselective reaction;	99%

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 155734-75-1
1-(1-bromoethyl)-3-tert-butylbenzene

Conditions

Conditions	Yield
With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 1h; Heating / reflux;	95%

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

A: C12H17I

B: C12H16I2

Conditions

Conditions	Yield
With iodine In nitromethane at 120℃; for 10h; Sealed tube; regioselective reaction;	A 90% B 9%

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 1-(tert-butyl)-3-(1-fluoroethyl)benzene

Conditions

Conditions	Yield
With 9-fluorenone; Selectfluor In acetonitrile at 27℃; for 6h; Glovebox; Irradiation;	85%
With 9-fluorenone; Selectfluor In acetonitrile at 20℃; for 24h; Glovebox; Inert atmosphere; Irradiation; Schlenk technique;

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: (2,2’-bipyridine)Zn(CF3)2

: 1-(tert-butyl)-3-(1,1,1-trifluoropropan-2-yl)benzene

Conditions

Conditions	Yield
With zinc diacetate; copper(l) cyanide; zinc trifluoromethanesulfonate; N-fluorobis(benzenesulfon)imide at 20℃; for 24h; Sealed tube; Inert atmosphere;	85%

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 598-52-7
1-(methyl)-thiourea

: N-methyl-4-(3-tert-butylphenyl)thiazole-2-amine

Conditions

Conditions	Yield
Stage #1: 1-(tert-butyl)-3-ethylbenzene With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In water at 60℃; for 4h; Stage #2: 1-(methyl)-thiourea With sodium hydrogencarbonate In water at 80℃; for 1h;	80%

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 6136-71-6
1-(3-(tert-butyl)phenyl)ethan-1-one

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; copper(II) acetate monohydrate In water at 80℃; for 8h;	77%
With cerium(III) sulfate; barium bromate In water; acetonitrile at 20℃; for 16h; Heating / reflux;

: 109-60-4
1-Propyl acetate

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 1329481-49-3
propyl 3-tert-butylbenzoylformate

Conditions

Conditions	Yield
With water; hydrogen bromide; oxygen for 20h; Irradiation;	52%

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 1-(tert-butyl)-3-(1,1-difluoroethyl)benzene

Conditions

Conditions	Yield
With xanth-9-one; 1-fluoro-4-methyl-1,4-diazoniabicyclo<2.2.2>octane ditetrafluoroborate In acetonitrile at 27℃; for 24h; Glovebox; Irradiation;	33%

: 79-20-9
acetic acid methyl ester

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 1329481-48-2
methyl 3-tert-butylbenzoylformate

Conditions

Conditions	Yield
With water; hydrogen bromide; oxygen for 20h; Irradiation;	14%

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 100248-42-8
2-ethyl-1-bromo-4-tert-butyl-benzene

Conditions

Conditions	Yield
With bromine

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 7364-19-4
4-ethyl-tert-butylbenzene

: 75-36-5
acetyl chloride

: 100862-89-3
1-(2-ethyl-4-tert-butyl-phenyl)-ethanone

Conditions

Conditions	Yield
With carbon disulfide; aluminium trichloride

...Expand

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 19789-36-7
1-(tert-butyl)-3-vinylbenzene

Conditions

Conditions	Yield
With sulfur dioxide; water; magnesium o-vanadate at 500℃; oxidative dehydrogenation;	83.0 % Chromat.

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 4-(3-tert-butyl-phenyl)-6-(3-hydroxy-propyl)-pyrimidine-2-carbonitrile

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: cerium(III) sulfate; barium bromate / water; acetonitrile / 16 h / 20 °C / Heating / reflux 2.1: ethanol; sodium hydride / diethyl ether / 72 h / 0 - 20 °C 3.1: 3 h / 110 °C 3.2: 4 h / 20 - 85 °C 4.1: potassium peroxymonosulfate / methanol; water / 20 °C 5.1: dimethyl sulfoxide / 3 h / 20 °C View Scheme

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 2-methylsulphonyl-4-(3-hydroxypropyl)-6-(3-tert-butyl-methyl-phenyl)-pyrimidine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: cerium(III) sulfate; barium bromate / water; acetonitrile / 16 h / 20 °C / Heating / reflux 2.1: ethanol; sodium hydride / diethyl ether / 72 h / 0 - 20 °C 3.1: 3 h / 110 °C 3.2: 4 h / 20 - 85 °C 4.1: potassium peroxymonosulfate / methanol; water / 20 °C View Scheme

: 14411-56-4
1-(tert-butyl)-3-ethylbenzene

: 871794-78-4
1,3-dioxo-6-hydroxy-1-(3'-tert-butyl-phenyl)-hexane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: cerium(III) sulfate; barium bromate / water; acetonitrile / 16 h / 20 °C / Heating / reflux 2: ethanol; sodium hydride / diethyl ether / 72 h / 0 - 20 °C View Scheme

Benzene,1-(1,1-dimethylethyl)-3-ethyl- Specification

The Benzene,1-(1,1-dimethylethyl)-3-ethyl-, with the CAS registry number 14411-56-4, is also known as Benzene, 1-t-butyl-3-ethyl-. This chemical's molecular formula is C₁₂H₁₈ and molecular weight is 162.27132. Its IUPAC name is called 1-tert-butyl-3-ethylbenzene. The product should be sealed and stored in dry, well-ventilated place.

Physical properties of Benzene,1-(1,1-dimethylethyl)-3-ethyl-: (1)ACD/LogP: 4.90; (2)ACD/LogD (pH 5.5): 4.9; (3)ACD/LogD (pH 7.4): 4.9; (4)ACD/BCF (pH 5.5): 3108.19; (5)ACD/BCF (pH 7.4): 3108.19; (6)ACD/KOC (pH 5.5): 11003.52; (7)ACD/KOC (pH 7.4): 11003.52; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.485; (10)Molar Refractivity: 54.18 cm³; (11)Molar Volume: 188.9 cm³; (12)Surface Tension: 27.3 dyne/cm; (13)Density: 0.858 g/cm³; (14)Flash Point: 71 °C; (15)Enthalpy of Vaporization: 42.19 kJ/mol; (16)Boiling Point: 203.6 °C at 760 mmHg; (17)Vapour Pressure: 0.392 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC1=CC(=CC=C1)C(C)(C)C
(2)InChI: InChI=1S/C12H18/c1-5-10-7-6-8-11(9-10)12(2,3)4/h6-9H,5H2,1-4H3
(3)InChIKey: MUJPTTGNHRHIPH-UHFFFAOYSA-N

Product Name

1-TERT-BUTYL-3-ETHYLBENZENE

Synthetic route

Benzene,1-(1,1-dimethylethyl)-3-ethyl- Specification

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