Product Name

  • Name

    2-(1,1-DIMETHYLPROPYL)PHENOL

  • EINECS 221-916-9
  • CAS No. 3279-27-4
  • Article Data10
  • CAS DataBase
  • Density 0.96 g/cm3
  • 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
  • Appearance clear liquid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 3279-27-4 (2-(1,1-DIMETHYLPROPYL)PHENOL)
  • Hazard Symbols
  • 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;
  • PSA 20.23000
  • LogP 3.07980

Synthetic route

2-methyl-but-2-ene
513-35-9

2-methyl-but-2-ene

phenol
108-95-2

phenol

tert-amylphenol
3279-27-4

tert-amylphenol

Conditions
ConditionsYield
With trichlorophosphate
With aluminium(III) phenoxide
2-methyl-2-butylchloride
594-36-5

2-methyl-2-butylchloride

phenol
108-95-2

phenol

tert-amylphenol
3279-27-4

tert-amylphenol

Conditions
ConditionsYield
With aluminium trichloride at 20 - 100℃;
2-Methyl-1-butene
563-46-2

2-Methyl-1-butene

phenol
108-95-2

phenol

tert-amylphenol
3279-27-4

tert-amylphenol

Conditions
ConditionsYield
With diphenyl hydrogen phosphate
4-t-amylphenol
80-46-6

4-t-amylphenol

tert-amylphenol
3279-27-4

tert-amylphenol

Conditions
ConditionsYield
In neat (no solvent) at 99.9 - 209.9℃; Equilibrium constant; effect of temperature;
2-methyl-but-2-ene
513-35-9

2-methyl-but-2-ene

phenol
108-95-2

phenol

A

tert-amylphenol
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℃;
...Expand
tert-Amyl alcohol
75-85-4

tert-Amyl alcohol

phenol
108-95-2

phenol

A

tert-amylphenol
3279-27-4

tert-amylphenol

B

4-t-amylphenol
80-46-6

4-t-amylphenol

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

tert-amylphenol

tert-Amyl-o-Bromophenol

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;
tert-amylphenol
3279-27-4

tert-amylphenol

methyl iodide
74-88-4

methyl iodide

2-methoxy-4-tert-pentylbenzene

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%
tert-amylphenol
3279-27-4

tert-amylphenol

2-bromoethanol
540-51-2

2-bromoethanol

C13H20O2

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%
tert-amylphenol
3279-27-4

tert-amylphenol

2-hydroxy-3-tert-pentyl-benzaldehyde

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;
tert-amylphenol
3279-27-4

tert-amylphenol

tert-pentyl-[1,4]benzoquinone-4-oxime

tert-pentyl-[1,4]benzoquinone-4-oxime

Conditions
ConditionsYield
With hydrogenchloride; sodium nitrite
tert-amylphenol
3279-27-4

tert-amylphenol

2,4-dichloro-6-tert-pentyl-phenol
122269-08-3

2,4-dichloro-6-tert-pentyl-phenol

Conditions
ConditionsYield
With tetrachloromethane; chlorine
tert-amylphenol
3279-27-4

tert-amylphenol

3.5-dinitro-2-hydroxy-1-tert-pentyl-benzene
87014-94-6

3.5-dinitro-2-hydroxy-1-tert-pentyl-benzene

Conditions
ConditionsYield
With tetrachloromethane; nitric acid at 40℃;
tert-amylphenol
3279-27-4

tert-amylphenol

4-t-amylphenol
80-46-6

4-t-amylphenol

Conditions
ConditionsYield
In neat (no solvent) at 99.9 - 209.9℃; Equilibrium constant; effect of temperature;
tert-amylphenol
3279-27-4

tert-amylphenol

cis-1-tert.-Pentyl-cyclohexanol-(2)

cis-1-tert.-Pentyl-cyclohexanol-(2)

Conditions
ConditionsYield
With hydrogen; nickel In ethanol at 140 - 200℃; under 98800 - 129200 Torr;
tert-amylphenol
3279-27-4

tert-amylphenol

hexamethylenetetramine
100-97-0

hexamethylenetetramine

metaboric acid
13460-50-9

metaboric acid

glycerol
56-81-5

glycerol

2-hydroxy-3-tert-pentyl-benzaldehyde

2-hydroxy-3-tert-pentyl-benzaldehyde

Conditions
ConditionsYield
at 165℃; anschliessendes Behandeln mit wss. H2SO4 bei 115grad;
...Expand
tert-amylphenol
3279-27-4

tert-amylphenol

N,N'-bis-(2-hydroxy-3-tert-pentyl-benzyliden)-ethylenediamine

N,N'-bis-(2-hydroxy-3-tert-pentyl-benzyliden)-ethylenediamine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 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
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

2-tert-Pentylcyclohexanon
5441-54-3

2-tert-Pentylcyclohexanon

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / Raney-Ni / ethanol / 140 - 200 °C / 98800 - 129200 Torr
2: Na2Cr2O7
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

N-(2-diethylaminoethyl)-3-t-amylsalicylamide hydrochloride

N-(2-diethylaminoethyl)-3-t-amylsalicylamide hydrochloride

Conditions
ConditionsYield
With sodium
4,4'-methylenebis(cyclohexyl urea)

4,4'-methylenebis(cyclohexyl urea)

tert-amylphenol
3279-27-4

tert-amylphenol

N,N'-(4,4'-methanediyl-dicyclohexyl)-di(carbamic acid (2-tert-amylphenyl) ester)

N,N'-(4,4'-methanediyl-dicyclohexyl)-di(carbamic acid (2-tert-amylphenyl) ester)

Conditions
ConditionsYield
at 230℃; under 262.526 Torr; Product distribution / selectivity; Industry scale;
tert-amylphenol
3279-27-4

tert-amylphenol

(2-bromo-6-(tert-pentyl)phenoxy)trimethylsilane
1334501-85-7

(2-bromo-6-(tert-pentyl)phenoxy)trimethylsilane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-Bromosuccinimide; diisopropylamine / dichloromethane / 20 h / 40 °C / Inert atmosphere
2: triethylamine / toluene / 12 h / 50 °C / Inert atmosphere
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

2-(tert-pentyl)-6-(trimethylsilyl)phenol
1334501-86-8

2-(tert-pentyl)-6-(trimethylsilyl)phenol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: N-Bromosuccinimide; diisopropylamine / dichloromethane / 20 h / 40 °C / Inert atmosphere
2: triethylamine / toluene / 12 h / 50 °C / Inert atmosphere
3: n-butyllithium / hexanes; diethyl ether / 12 h / -78 - 20 °C / Inert atmosphere
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

2-(tert-Pentyl)-6-(trimethylsilyl)phenyl trifluoromethanesulfonate
1334501-77-7

2-(tert-Pentyl)-6-(trimethylsilyl)phenyl trifluoromethanesulfonate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: N-Bromosuccinimide; diisopropylamine / dichloromethane / 20 h / 40 °C / Inert atmosphere
2.1: triethylamine / toluene / 12 h / 50 °C / Inert atmosphere
3.1: n-butyllithium / hexanes; diethyl ether / 12 h / -78 - 20 °C / Inert atmosphere
4.1: n-butyllithium / hexanes; diethyl ether / -78 - 20 °C / Inert atmosphere
4.2: 12 h / -78 - 20 °C / Inert atmosphere
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

A

trimethyl(3-(2-methylbut-3-en-2-yl)phenyl)silane
1334501-78-8

trimethyl(3-(2-methylbut-3-en-2-yl)phenyl)silane

B

(8-ethyl-8-methylbicyclo[4.2.0]octa-1,3,5-trien-3-yl)trimethylsilane
1334501-79-9

(8-ethyl-8-methylbicyclo[4.2.0]octa-1,3,5-trien-3-yl)trimethylsilane

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: N-Bromosuccinimide; diisopropylamine / dichloromethane / 20 h / 40 °C / Inert atmosphere
2.1: triethylamine / toluene / 12 h / 50 °C / Inert atmosphere
3.1: n-butyllithium / hexanes; diethyl ether / 12 h / -78 - 20 °C / Inert atmosphere
4.1: n-butyllithium / hexanes; diethyl ether / -78 - 20 °C / Inert atmosphere
4.2: 12 h / -78 - 20 °C / Inert atmosphere
5.1: tris-(dibenzylideneacetone)dipalladium(0); 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazolium tetrafluoroborate; lithium tert-butoxide / toluene / 4 h / 110 °C / Inert atmosphere
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

C23H27BBrOP
1429416-09-0

C23H27BBrOP

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: N-Bromosuccinimide; diisopropylamine / dichloromethane / Reflux
2.1: 1,4-diaza-bicyclo[2.2.2]octane
2.3: 0 °C
View Scheme
Multi-step reaction with 2 steps
1.1: diisopropylamine; N-Bromosuccinimide / dichloromethane / 16 h / Inert atmosphere; Reflux
2.1: 1,4-diaza-bicyclo[2.2.2]octane / dichloromethane / 0.25 h / 20 °C / Inert atmosphere
2.2: 2.67 h / 0 - 20 °C / Inert atmosphere
2.3: 1.17 h / 0 - 20 °C / Inert atmosphere
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

2-boranatodiphenylphosphanyl-6-tert-pentylphenol
1429416-13-6

2-boranatodiphenylphosphanyl-6-tert-pentylphenol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: N-Bromosuccinimide; diisopropylamine / dichloromethane / Reflux
2.1: 1,4-diaza-bicyclo[2.2.2]octane
2.3: 0 °C
3.1: n-butyllithium / tetrahydrofuran / 0 °C
View Scheme
Multi-step reaction with 3 steps
1.1: diisopropylamine; N-Bromosuccinimide / dichloromethane / 16 h / Inert atmosphere; Reflux
2.1: 1,4-diaza-bicyclo[2.2.2]octane / dichloromethane / 0.25 h / 20 °C / Inert atmosphere
2.2: 2.67 h / 0 - 20 °C / Inert atmosphere
2.3: 1.17 h / 0 - 20 °C / Inert atmosphere
3.1: n-butyllithium / tetrahydrofuran / 2.5 h / 0 °C / Inert atmosphere
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

(2R,3R,4aR,9aR)-7-(2-(diphenylphosphino)-6-tert-pentylphenoxy)-2,3-dimethoxy-2,3-dimethyl-5,5,9,9-tetraphenylhexahydro[1,4]dioxino[2,3-e][1,3,2]dioxaphosphepine

(2R,3R,4aR,9aR)-7-(2-(diphenylphosphino)-6-tert-pentylphenoxy)-2,3-dimethoxy-2,3-dimethyl-5,5,9,9-tetraphenylhexahydro[1,4]dioxino[2,3-e][1,3,2]dioxaphosphepine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: N-Bromosuccinimide; diisopropylamine / dichloromethane / Reflux
2.1: 1,4-diaza-bicyclo[2.2.2]octane
2.3: 0 °C
3.1: n-butyllithium / tetrahydrofuran / 0 °C
4.1: 1,4-diaza-bicyclo[2.2.2]octane / dichloromethane / 0.17 h / 20 °C / Inert atmosphere; Schlenk technique
4.2: 0 - 20 °C / Inert atmosphere; Schlenk technique
4.3: 0 - 20 °C / Inert atmosphere; Schlenk technique
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

(3aR,8aR)-6-(2-(diphenylphosphanyl)-6-(tert-pentyl)phenoxy)-2,2-dimethyl-4,4,8,8-tetraphenyltetrahydro[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
1429416-17-0

(3aR,8aR)-6-(2-(diphenylphosphanyl)-6-(tert-pentyl)phenoxy)-2,2-dimethyl-4,4,8,8-tetraphenyltetrahydro[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: diisopropylamine; N-Bromosuccinimide / dichloromethane / 16 h / Inert atmosphere; Reflux
2.1: 1,4-diaza-bicyclo[2.2.2]octane / dichloromethane / 0.25 h / 20 °C / Inert atmosphere
2.2: 2.67 h / 0 - 20 °C / Inert atmosphere
2.3: 1.17 h / 0 - 20 °C / Inert atmosphere
3.1: n-butyllithium / tetrahydrofuran / 2.5 h / 0 °C / Inert atmosphere
4.1: 1,4-diaza-bicyclo[2.2.2]octane / dichloromethane / 0.17 h / 20 °C / Schlenk technique; Inert atmosphere
4.2: 4 h / 0 - 20 °C / Schlenk technique; Inert atmosphere
4.3: 21 h / 0 - 20 °C / Schlenk technique; Inert atmosphere
View Scheme
tert-amylphenol
3279-27-4

tert-amylphenol

A

C18H29BO3

C18H29BO3

B

C18H29BO3

C18H29BO3

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.67 h / 20 °C / Schlenk technique; Sealed tube
1.2: 3 h / Schlenk technique; Sealed tube
2.1: [(1,5-cyclooctadiene)(OH)iridium(I)]2; 2,2'-bis-[bis-(3,5-dimethyl-phenyl)-phosphanyl]-biphenyl / tert-butyl methyl ether / 20 h / 85 °C / Glovebox; Inert atmosphere; Sealed tube
View Scheme

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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