Name: 4-tert-Amylphenol
SKU: 80-46-6

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Basic Information

Molecular Structure:
CAS No.:	80-46-6
Name:	4-tert-Amylphenol
Article Data:	59

Formula:	C₁₁H₁₆O
Molecular Weight:	164.247
Synonyms:	Phenol,p-(1,1-dimethylpropyl)- (5CI);Phenol, p-tert-pentyl- (6CI,8CI);4-(1,1-Dimethylpropyl)phenol;4-t-Pentylphenol;4-tert-Pentylphenol;Amilfenol;p-(1,1-Dimethylpropyl)phenol;p-(a,a-Dimethylpropyl)phenol;p-tert-Amylphenol;p-tert-Pentylphenol;
EINECS:	201-280-9
Density:	0.96 g/cm³
Melting Point:	88-89 °C(lit.)
Boiling Point:	262.499 °C at 760 mmHg
Flash Point:	122.379 °C
Solubility:	37 mg/L (20 ºC) in water
Appearance:	White little spiculate crystal
Hazard Symbols:	C,N
Risk Codes:	21/22-34-51/53
Safety:	26-27-36/37/39-45-61
Transport Information:	UN 2430 8/PG 2
PSA:	20.23000
LogP:	3.07980

Synthetic route

: 261618-80-8
1-allyloxy-4-(1',1''-dimethylpropyl)benzene

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
With tert.-butyl lithium In pentane at -78 - 20℃; Substitution;	94%
Stage #1: 1-allyloxy-4-(1',1''-dimethylpropyl)benzene With C12H37NiP4(1+)*C2F6NO4S2(1-) In tetrahydrofuran at 20℃; for 0.5h; Glovebox; Schlenk technique; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In tetrahydrofuran for 15h; Glovebox; Schlenk technique; Reflux; Inert atmosphere;	93%

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

: 108-95-2
phenol

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
With aluminium trichloride In chloroform at 25℃; for 10h;	82%
With toluene-4-sulfonic acid at 100℃; im Einschlussrohr;
With metal halides

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

: 115-11-7
isobutene

: 108-95-2
phenol

A: 98-54-4
para-tert-butylphenol

B: 88-18-6
2-tert-Butylphenol

C: 80-46-6
4-t-amylphenol

D: 96-76-4
2,4-di-tert-Butylphenol

E: 732-26-3
2,4,6-tri-tert-butylphenoxol

F: 120-95-6
2,4-di-tert-amylphenol

G: 122269-03-8
2-t-butyl-4-(1,1-dimethylpropyl)-phenol

H: 122269-05-0
4-tert-butyl-2-(1,1-dimethyl-propyl)-phenol

Conditions

Conditions	Yield
Stage #1: isobutene; phenol; Fulcat 22B catalyst at 130 - 140℃; for 1.5h; Inert atmosphere; Stage #2: 2-methyl-but-2-ene at 130℃; for 3.25h;	A 50.8% B 1.4% C 15.3% D 17.6% E 0.3% F 1.3% G 10.7% H 10.7%

...Expand

: 594-36-5
2-methyl-2-butylchloride

: 100-67-4
potassium phenolate

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
at 75 - 180℃;

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

: 104-15-4
toluene-4-sulfonic acid

: 108-95-2
phenol

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
at 100℃;

...Expand

: 563-46-2
2-Methyl-1-butene

: 108-95-2
phenol

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
With sulfuric acid
With metal halides
With diphenyl hydrogen phosphate
With metal halides
With sulfuric acid

: 628-50-2
carbonochloridic acid 3-methyl-butyl ester

: 108-95-2
phenol

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
With iron(III) chloride

: 75-85-4
tert-Amyl alcohol

: 108-95-2
phenol

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
With aluminium trichloride; Petroleum ether
With sulfuric acid
With sulfuric acid; zinc(II) chloride

: 594-36-5
2-methyl-2-butylchloride

: 108-95-2
phenol

: 80-46-6
4-t-amylphenol

: 123-51-3
i-Amyl alcohol

: 108-95-2
phenol

: 80-46-6
4-t-amylphenol

Conditions

Conditions	Yield
With zinc(II) chloride at 180℃;
With zinc(II) chloride at 180℃;

Raw Materials

75-85-4

7705-08-0

563-46-2

64-19-7

104-15-4

2049-92-5

7446-70-0

107-84-6

Downstream Products

120-95-6

70-70-2

16587-71-6

2049-95-8

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 4-tert-Amylphenol, with the CAS registry number 80-46-6, is also known as 1-Hydroxy-4(2-methyl-2-butyl)benzene. It belongs to the product categories of Industrial/Fine Chemicals; Alcohol& Phenol& Ethers; Alkylphenols (Environmental Endocrine Disruptors); Analytical Chemistry; Environmental Endocrine Disruptors; Organic Building Blocks; Oxygen Compounds; Phenols. Its EINECS registry number is 201-280-9. This chemical's molecular formula is C₁₁H₁₆O and molecular weight is 164.24. What's more, both its IUPAC name and systematic name are the same which is called 4-(2-Methylbutan-2-yl)phenol. It should be stored in a cool, dry place. This chemical can be used in organic synthesis.

Physical properties about 4-tert-Amylphenol are: (1)ACD/LogP: 3.702; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.70; (4)ACD/LogD (pH 7.4): 3.70; (5)ACD/BCF (pH 5.5): 383.03; (6)ACD/BCF (pH 7.4): 382.48; (7)ACD/KOC (pH 5.5): 2458.56; (8)ACD/KOC (pH 7.4): 2455.03; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.23 Å²; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 51.154 cm³; (15)Molar Volume: 171.058 cm³; (16)Polarizability: 20.279×10^-24cm³; (17)Surface Tension: 33.040 dyne/cm; (18)Density: 0.96 g/cm³; (19)Flash Point: 122.379 °C; (20)Enthalpy of Vaporization: 52.047 kJ/mol; (21)Boiling Point: 262.499 °C at 760 mmHg; (22)Vapour Pressure: 0.0070 mmHg at 25 °C.

Preparation of 4-tert-Amylphenol: this chemical can be prepared by phenol with 2-methyl-but-2-ene. This reaction needs reagent AlCl₃ and solvent CHCl₃ at temperature of 25 °C. The reaction time is 10 hours. The yield is 82 %.

4-tert-Amylphenol can be prepared by phenol with 2-methyl-but-2-ene.

Uses of 4-tert-Amylphenol: (1) it is used to synthetic intermediates of organic mercury fungicide, pesticide and rubber; (2) it is used to produce other chemicals. For example, it can react with trichloromethyl-benzene to get [5-(1,1-dimethyl-propyl)-2-hydroxy-phenyl]-phenyl-methanone. This reaction needs reagent NaOH and solvent H₂O at temperature of 75-80 °C. The reaction time is 2.5 hours. The yield is 43 %.

4-tert-Amylphenol can react with trichloromethyl-benzene to get [5-(1,1-dimethyl-propyl)-2-hydroxy-phenyl]-phenyl-methanone.

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact and may present an immediate or delayed danger to one or more components of the environment. It is harmful in contact with skin and if swallowed. It may cause burns. In addition, this chemical is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. You must take off immediately all contaminated clothing and avoid releasing to the environment. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(cc1)C(C)(C)CC
(2) InChI: InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
(3) InChIKey: NRZWYNLTFLDQQX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	2gm/kg (2000mg/kg)		Union Carbide Data Sheet. Vol. 8/13/1964,
rat	LD50	oral	1830mg/kg (1830mg/kg)		Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. Vol. 6, Pg. 1, 1967.