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Phenol,2-(1,1-dimethylpropyl)-

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Name

Phenol,2-(1,1-dimethylpropyl)-

EINECS 221-916-9
CAS No. 3279-27-4 Density 0.96 g/cm3
PSA 20.23000 LogP 3.07980
Solubility 530mg/L at 21℃ Melting Point -5oC BOLING
Formula C11H16O Boiling Point 234.3 °C at 760 mmHg
Molecular Weight 164.247 Flash Point 111.2 °C
Transport Information N/A Appearance clear liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3279-27-4 (2-(1,1-DIMETHYLPROPYL)PHENOL) Hazard Symbols N/A
Synonyms

Phenol,o-(1,1-dimethylpropyl)- (5CI);Phenol, o-tert-pentyl- (6CI,7CI,8CI);2-(1,1-Dimethylpropyl)phenol;2-tert-Amylphenol;2-tert-Pentylphenol;o-tert-Amylphenol;o-tert-Pentylphenol;

Article Data 10

Phenol,2-(1,1-dimethylpropyl)- Synthetic route

513-35-9

2-methyl-but-2-ene

108-95-2

phenol

3279-27-4

tert-amylphenol

Conditions
ConditionsYield
With trichlorophosphate
With aluminium(III) phenoxide
594-36-5

2-methyl-2-butylchloride

108-95-2

phenol

3279-27-4

tert-amylphenol

Conditions
ConditionsYield
With aluminium trichloride at 20 - 100℃;
563-46-2

2-Methyl-1-butene

108-95-2

phenol

3279-27-4

tert-amylphenol

Conditions
ConditionsYield
With diphenyl hydrogen phosphate
80-46-6

4-t-amylphenol

3279-27-4

tert-amylphenol

Conditions
ConditionsYield
In neat (no solvent) at 99.9 - 209.9℃; Equilibrium constant; effect of temperature;
513-35-9

2-methyl-but-2-ene

108-95-2

phenol

A

3279-27-4

tert-amylphenol

B

4-tert-pentyl-phenol, 2.4-di-tert-pentyl-phenol

4-tert-pentyl-phenol, 2.4-di-tert-pentyl-phenol

Conditions
ConditionsYield
With sulfuric acid at 50℃;
75-85-4

tert-Amyl alcohol

108-95-2

phenol

A

3279-27-4

tert-amylphenol

B

80-46-6

4-t-amylphenol

Conditions
ConditionsYield
With sulfated zirconia at 140℃; for 1h;
3279-27-4

tert-amylphenol

tert-Amyl-o-Bromophenol

Conditions
ConditionsYield
With N-Bromosuccinimide; diisopropylamine In dichloromethane at 40℃; for 20h; Inert atmosphere;92%
With N-Bromosuccinimide; diisopropylamine In dichloromethane for 16h; Inert atmosphere; Reflux;81%
With N-Bromosuccinimide; diisopropylamine In dichloromethane Reflux;
3279-27-4

tert-amylphenol

74-88-4

methyl iodide

2-methoxy-4-tert-pentylbenzene

Conditions
ConditionsYield
Stage #1: tert-amylphenol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.666667h; Schlenk technique; Sealed tube;
Stage #2: methyl iodide In N,N-dimethyl-formamide; mineral oil for 3h; Schlenk technique; Sealed tube;
70%
3279-27-4

tert-amylphenol

540-51-2

2-bromoethanol

C13H20O2

Conditions
ConditionsYield
Stage #1: tert-amylphenol With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.25h;
Stage #2: 2-bromoethanol With tetra-(n-butyl)ammonium iodide In N,N-dimethyl-formamide at 110℃; for 96h;
52%
3279-27-4

tert-amylphenol

2-hydroxy-3-tert-pentyl-benzaldehyde

Conditions
ConditionsYield
With hexamethylenetetramine durch Eintragen in ein zuvor auf 150-165grad erhitztes Gemisch von Glycerin und Borsaeure und anschliessendes Behandeln mit wss.H2SO4 unter Durchleiten von Wasserdampf;

Phenol,2-(1,1-dimethylpropyl)- Specification

The Phenol,2-(1,1-dimethylpropyl)-, with the CAS registry number 3279-27-4, is also known as 2-(1,1-Dimethylpropyl)phenol. Its EINECS number is 221-916-9. This chemical's molecular formula is C11H16O and molecular weight is 164.24. What's more, its systematic name is 2-(2-methylbutan-2-yl)phenol. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light.

Physical properties of Phenol,2-(1,1-dimethylpropyl)- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/BCF (pH 5.5): 383.04; (5)ACD/KOC (pH 5.5): 2458.59; (6)ACD/KOC (pH 7.4): 2457.32; (7)#H bond acceptors: 1; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 9.23 Å2; (11)Index of Refraction: 1.509; (12)Molar Refractivity: 51.15 cm3; (13)Molar Volume: 171 cm3; (14)Polarizability: 20.27×10-24cm3; (15)Surface Tension: 33 dyne/cm; (16)Density: 0.96 g/cm3; (17)Flash Point: 111.2 °C; (18)Enthalpy of Vaporization: 49.01 kJ/mol; (19)Boiling Point: 234.3 °C at 760 mmHg; (20)Vapour Pressure: 0.035 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccccc1C(CC)(C)C
(2)InChI: InChI=1S/C11H16O/c1-4-11(2,3)9-7-5-6-8-10(9)12/h5-8,12H,4H2,1-3H3
(3)InChIKey: BGRKGHSKCFAPCL-UHFFFAOYSA-N

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