CAS No.88-58-4,2,5-Di-tert-butylhydroquinone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	88-58-4
Name:	2,5-Di-tert-butylhydroquinone
Article Data:	84

Formula:	C₁₄H₂₂O₂
Molecular Weight:	222.327
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;
EINECS:	201-841-8
Density:	1.012 g/cm³
Melting Point:	216-218 °C(lit.)
Boiling Point:	334.4 °C at 760 mmHg
Flash Point:	151.5 °C
Solubility:	insoluble in water
Appearance:	White or light yellow crystals
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-24/25
PSA:	40.46000
LogP:	3.69280

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

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

...Expand

: 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

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

...Expand

: 507-19-7
t-butyl bromide

: 123-31-9
hydroquinone

: 88-58-4
2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

Conditions

Conditions	Yield
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

Conditions	Yield
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 solid	85%

: 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

Conditions	Yield
With 2,4,6-tri-tert-butylphenoxyl	A 50% B 90%

...Expand

: 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

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

...Expand

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

: 88-58-4
2,5-bis(1,1-dimethylethyl)-1,4-benzenediol

Conditions

Conditions	Yield
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

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

...Expand

: 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

Conditions	Yield
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.

...Expand

: 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

Conditions	Yield
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

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

ASSAY: 98.0% min
WATER: 0.1% max

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^-24cm³; (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,