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CAS No.: | 14411-56-4 |
---|---|
Name: | 1-TERT-BUTYL-3-ETHYLBENZENE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C12H18 |
Molecular Weight: | 162.275 |
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; |
Density: | 0.858 g/cm3 |
Melting Point: | -75.4 °C |
Boiling Point: | 203.6 °C at 760 mmHg |
Flash Point: | 71 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 0.00000 |
LogP: | 3.54650 |
Conditions | Yield |
---|---|
With hydrogen fluoride at 0℃; |
tert.-butyl lithium
(Ethylbenzene)tricarbonylchromium
A
ethylbenzene
B
1-(tert-butyl)-3-ethylbenzene
C
4-ethyl-tert-butylbenzene
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 |
tertiary butyl chloride
ethylbenzene
iron(III) chloride
A
1-(tert-butyl)-3-ethylbenzene
B
4-ethyl-tert-butylbenzene
Conditions | Yield |
---|---|
at -10℃; Product distribution; |
tert-butylbenzene
ethene
1-chlorocyclohexene
A
1-(tert-butyl)-3-ethylbenzene
B
4-ethyl-tert-butylbenzene
C
1-(tert-butyl)-2-ethylbenzene
Conditions | Yield |
---|---|
at 304℃; under 26478.3 Torr; |
tertiary butyl chloride
ethylbenzene
hydrogen fluoride
A
1-(tert-butyl)-3-ethylbenzene
B
4-ethyl-tert-butylbenzene
C
1,3-di-tert-butyl-5-ethylbenzene
Conditions | Yield |
---|---|
at 0 - 5℃; Product distribution; |
ethylbenzene
hydrogen fluoride
isobutene
A
1-(tert-butyl)-3-ethylbenzene
B
4-ethyl-tert-butylbenzene
C
1,3-di-tert-butyl-5-ethylbenzene
Conditions | Yield |
---|---|
at 0 - 5℃; Product distribution; |
ethylbenzene
tert-butyl alcohol
A
1-(tert-butyl)-3-ethylbenzene
B
4-ethyl-tert-butylbenzene
Conditions | Yield |
---|---|
With ZSM-5(50) zeolite at 200℃; Catalytic behavior; Flow reactor; Gas phase; regioselective reaction; |
ethylbenzene
tert-butyl alcohol
A
1,4-diethylbenzene
B
1-(tert-butyl)-3-ethylbenzene
C
4-ethyl-tert-butylbenzene
Conditions | Yield |
---|---|
With ZSM-5(25) zeolite at 200℃; Catalytic behavior; Temperature; Gas phase; Flow reactor; regioselective reaction; |
ethylbenzene
tert-butyl alcohol
A
m-diethylbenzene
B
1,4-diethylbenzene
C
1-(tert-butyl)-3-ethylbenzene
D
4-ethyl-tert-butylbenzene
E
benzene
Conditions | Yield |
---|---|
With ZSM-5(75) zeolite at 400℃; Catalytic behavior; Gas phase; Flow reactor; regioselective reaction; |
ethylbenzene
tert-butyl alcohol
A
m-diethylbenzene
B
1,4-diethylbenzene
C
4-tert-Butylstyrene
D
1-(tert-butyl)-3-ethylbenzene
E
4-ethyl-tert-butylbenzene
F
benzene
Conditions | Yield |
---|---|
With ZSM-5(25) zeolite at 400℃; Catalytic behavior; Gas phase; Flow reactor; regioselective reaction; |
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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