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2,5-Di-tert-Butylhydroquinone
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Name

2,5-Di-tert-Butylhydroquinone

 EINECS 201-841-8
CAS No. 88-58-4 Density 1.012 g/cm3
PSA 40.46000 LogP 3.69280
Solubility insoluble in water Melting Point 216-218 °C(lit.)
Formula C14H22O2 Boiling Point 334.4 °C at 760 mmHg
Molecular Weight 222.327 Flash Point 151.5 °C
Transport Information N/A Appearance White or light yellow crystals
Safety 26-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 88-58-4 (2,5-Di-tert-butylhydroquinone) Hazard Symbols IrritantXi
Synonyms

BHQ;DBH;DTBHQ;Dibug;NSC 11;NSC 9886;Naugard 451;Nocrac NS 7;NonflexAlba;Santovar O;Hydroquinone,2,5-di-tert-butyl- (8CI);1,4-Dihydroxy-2,5-di-tert-butylbenzene;2,5-Di-tert-butyl-1,4-benzenediol;2,5-Di-tert-butyl-1,4-benzohydroquinone;2,5-Di-tert-butyl-1,4-hydroquinone;2,5-Di-tert-butylquinol;2,5-Dihydroxy-1,4-di-tert-butylbenzene;Antage DBH;

Article Data 84

2,5-Di-tert-Butylhydroquinone Synthetic route

2460-77-7

2,5-di-tert-butyl-p-benzoquinone

C72H116Fe4S8(3-)*2C16H36N(1+)

A

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

B

C72H116Fe4S8(2-)*2C16H36N(1+)

Conditions
ConditionsYield
With [hydrogen(diethyl ether)][tetra[3,5-bis(trifluoromethyl)phenyl]borate]A 100%
B 100%
2460-77-7

2,5-di-tert-butyl-p-benzoquinone

C39H17F33Fe4S8(3-)*2C16H36N(1+)

A

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

B

C39H17F33Fe4S8(2-)*2C16H36N(1+)

Conditions
ConditionsYield
With [hydrogen(diethyl ether)][tetra[3,5-bis(trifluoromethyl)phenyl]borate]A 65%
B 100%
507-19-7

t-butyl bromide

123-31-9

hydroquinone

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

Conditions
ConditionsYield
silica gel In tetrachloromethane at 70℃; for 24h; Product distribution; addition of Na2CO3;92%
With sodium carbonate; silica gel In tetrachloromethane at 70℃; for 24h;92%
2460-77-7

2,5-di-tert-butyl-p-benzoquinone

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

Conditions
ConditionsYield
With 2,5-dihydrotoluene; trifluoroacetic acid In toluene at 30℃; for 15h; Solvent; Temperature; Reagent/catalyst;90%
With boron trifluoride diethyl etherate; prenyl tributylstannane In dichloromethane at -78℃;88%
With sodium dithionite In solid85%
2460-77-7

2,5-di-tert-butyl-p-benzoquinone

thiol

C47H72Fe4NS7(1-)

A

{Fe4S4(S-2,4,6-(i-Pr)3C6H2)4}(1-)

B

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

Conditions
ConditionsYield
With 2,4,6-tri-tert-butylphenoxylA 50%
B 90%
96455-63-9

{Fe4S4(S-2,4,6-(i-Pr)3C6H2)4}(3-)

2460-77-7

2,5-di-tert-butyl-p-benzoquinone

A

{Fe4S4(S-2,4,6-(i-Pr)3C6H2)4}(2-)

B

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

Conditions
ConditionsYield
With [hydrogen(diethyl ether)][tetra[3,5-bis(trifluoromethyl)phenyl]borate]A 80%
B 85%

methanesulfonic acid 2,5-di-tert-butyl-4-methanesulfonyloxyphenyl ester

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran at 0℃; for 0.5h;70%
2460-77-7

2,5-di-tert-butyl-p-benzoquinone

3200-73-5

trans-2-butenyltrimethylstannane

A

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

B

74785-31-2

2-(2-butenyl)-5-tert-butylhydroquinone

Conditions
ConditionsYield
With boron trifluoride diethyl etherate In dichloromethane at -78℃;A 56%
B n/a
2460-77-7

2,5-di-tert-butyl-p-benzoquinone

100-99-2

triisobutylaluminum

A

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

B

77501-99-6

2,5-di-t-butyl-1-isobutylbenzene

C

127558-27-4

2-t-butyl-5-isobutyl-1,4-dihydroxybenzene

Conditions
ConditionsYield
In benzene for 10h; Heating;A 32%
B 16%
C 52%
In benzene for 10h; Mechanism; Heating;A 32 % Chromat.
B 16 % Chromat.
C 52 % Chromat.
123-31-9

hydroquinone

75-65-0

tert-butyl alcohol

A

6669-13-2

t-butyl phenyl ether

B

2460-77-7

2,5-di-tert-butyl-p-benzoquinone

C

88-58-4

2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

D

1948-33-0

tert-butylhydroquinone

Conditions
ConditionsYield
With porous pillared-zirconium phosphate functionalized with methyl group In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; for 4h; Reagent/catalyst; Autoclave;A n/a
B n/a
C n/a
D 48.8%
With perfluorosulfonicacid-functionalized carbon nanotubes (PFSA-CNT-0.5) In 5,5-dimethyl-1,3-cyclohexadiene for 4h; Catalytic behavior; Reagent/catalyst; Autoclave;
...Expand

2,5-Di-tert-Butylhydroquinone Consensus Reports

Reported in EPA TSCA Inventory.

2,5-Di-tert-Butylhydroquinone Standards and Recommendations

ASSAY: 98.0% min
WATER: 0.1% max

2,5-Di-tert-Butylhydroquinone Specification

The IUPAC name of 2,5-Di-tert-Butylhydroquinone is 2,5-ditert-butylbenzene-1,4-diol. With the CAS registry number 88-58-4, it is also named as 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-. The product's categories are Industrial / Fine Chemicals; Anthraquinones, Hydroquinones and Quinones; Organic Building Blocks; Oxygen Compounds; Polyols; Calcium signaling; Signalling. It is white or light yellow crystals which is soluble in ethanol, acetone, ethyl acetate and carbon disulfide, slightly soluble in benzene, gasoline, insoluble in water. Additionally, this chemical should be sealed in the container ann stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 669.78; (6)ACD/BCF (pH 7.4): 669.76; (7)ACD/KOC (pH 5.5): 3667.8; (8)ACD/KOC (pH 7.4): 3667.68; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4 ; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 66.79 cm3; (14)Molar Volume: 219.6 cm3; (15)Polarizability: 26.47×10-24 cm3; (16)Surface Tension: 34.7 dyne/cm; (17)Enthalpy of Vaporization: 60.03 kJ/mol; (18)Vapour Pressure: 6.6E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 4; (21)Exact Mass: 222.16198; (22)MonoIsotopic Mass: 222.16198; (23)Topological Polar Surface Area: 40.5; (24)Heavy Atom Count: 16; (25)Complexity: 208.

Preparation of 2,5-Di-tert-Butylhydroquinone: It can be obtained by the reaction of paradioxybenzene and isobutylene.

Uses of 2,5-Di-tert-Butylhydroquinone: It is useful as an antioxidant for Natural rubber, synthetic rubber and latex. And it can react with chloro-triethyl-silane to get 1,4-bis(triethylsiloxy)-2,5-di-tert-butylbenzene. This reaction needs reagent imidazole and solvent dimethylformamide. The yield is 35%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 

People can use the following data to convert to the molecule structure. 
1. SMILES:Oc1cc(c(O)cc1C(C)(C)C)C(C)(C)C
2. InChI:InChI=1/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1800mg/kg (1800mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
rat LDLo oral 800mg/kg (800mg/kg)   Kodak Company Reports. Vol. 21MAY1971,

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