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tert-butyl hydroperoxide
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Name

tert-butyl hydroperoxide

 EINECS 200-915-7
CAS No. 75-91-2 Density 0.915 g/cm3
PSA 29.46000 LogP 1.27450
Solubility miscible with water Melting Point -2.8 °C
Formula C4H10O2 Boiling Point 120.44 °C at 760 mmHg
Molecular Weight 90.1222 Flash Point 35 °C
Transport Information UN 3109 5.2 Appearance clear liquid
Safety 14-3/7-61-45-36/37/39-24-17-16-14A-26-62 Risk Codes 7-10-20/21/22-34-65-52/53-43-67-53
Molecular Structure Molecular Structure of 75-91-2 (tert-Butyl hydroperoxide) Hazard Symbols OxidizingO, CorrosiveC
Synonyms

DE 488;terc. Butylhydroperoxid [Czech];Slimicide;TBHP;Tert butyl Hydroperoxide;Trigonox A-W 70;Perbutyl H 69;Slimicide DE-488;Perbutyl H;Perbutyl H 69T;tert-Butyl hydroperoxide (8CI);Hydroperoxyde de butyle tertiaire [French];TBHP-70;4-01-00-01616 (Beilstein Handbook Reference);2-hydroperoxy-2-methyl-propane;Hydroperoxide, tert-butyl;Kayabutyl H;Trigonox A-75 [Czech];Perbutyl H 80;Cadox TBH;Trigonox A-W70;tert-Butyl-hydroperoxide solution;1,1-Dimethylethylhydroperoxide;Trigonox a-75;1,1-Dimethylethyl hydroperoxide;Tertiary butyl hydroperoxide;Hydroperoxide,1,1-dimethylethyl;Terc. butylhydroperoxid;terc.Butylhydroperoxid [Czech];Hydroperoxide, 1,1-dimethylethyl (9CI);t-Butylhydroperoxide;Ter-Butyl Hydroperoxide;Initiator A TBHP;

Article Data 103

tert-butyl hydroperoxide Synthetic route

1-tert-butylperoxy-5-methyl-3,3-bistrifluoromethyl-1H-1,2-benziodoxole

1-tert-butylperoxy-5-methyl-3,3-bistrifluoromethyl-1H-1,2-benziodoxole

A

65653-64-7

1,1,1,3,3,3-hexafluoro-2-(2-iodo-5-methylphenyl)-propan-2-ol

B

75-91-2

tert.-butylhydroperoxide

Conditions
ConditionsYield
With 2,2,6,6-tetramethyl-piperidine-N-oxyl In cyclohexane at 81℃; for 30h; Decomposition;A 100%
B 30%
123525-58-6

9-tert-butyl-10-methyl-9,10-dihydroacridine

A

75-91-2

tert.-butylhydroperoxide

B

10-methylacridanium

C

75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
With 9,10-Dicyanoanthracene; oxygen; trifluoroacetic acid; scandium tris(trifluoromethanesulfonate) In [D3]acetonitrile at 24.85℃; for 1h; Irradiation;A n/a
B 100%
C n/a
75-64-9

tert-butylamine

75-91-2

tert.-butylhydroperoxide

Conditions
ConditionsYield
Stage #1: tert-butylamine With sodium hydrogen sulfate; 1,2-dibutoxyethane; lead(IV) tetraacetate; oxalic acid at 26℃; for 2.33333h;
Stage #2: With cobalt(II) nitrate at 45℃; for 4h; Temperature;		98.8%
75-65-0

tert-butyl alcohol

75-91-2

tert.-butylhydroperoxide

Conditions
ConditionsYield
With dihydrogen peroxide; trifluoroacetic acid In water at 5 - 90℃; for 0.0583333h; Reagent/catalyst; Temperature; Flow reactor;94.3%
With sulfuric acid; dihydrogen peroxide at 0 - 20℃; for 12h;59%
With ferrocenedicarboxylate; water; oxygen; dinitrogen monoxide at 20℃; Rate constant; Irradiation; pH 8; pulse radiolysis; var. ferrocenes;
110-82-7

cyclohexane

187939-68-0

1-tert-butylperoxy-5-methyl-3,3-bistrifluoromethyl-1H-1,2-benziodoxole

A

65653-64-7

1,1,1,3,3,3-hexafluoro-2-(2-iodo-5-methylphenyl)-propan-2-ol

B

75-91-2

tert.-butylhydroperoxide

C

626-62-0

1-iodocyclohexane

D

1,1,1,3,3,3-hexafluoro-2-m-tolylpropan-2-ol

Conditions
ConditionsYield
at 81℃; for 30h; Decomposition; Further byproducts given;A 3%
B 1%
C 94%
D 94%
...Expand
67-56-1

methanol

91481-65-1

t-butyl heptafluoroperoxybutyrate

A

75-91-2

tert.-butylhydroperoxide

B

356-24-1

methyl heptafluorobutyrate

C

77-76-9

2,2-dimethoxy-propane

Conditions
ConditionsYield
at 40℃; for 3h; Yield given. Yields of byproduct given;
In methanol at 10 - 40℃; for 3h; Rate constant; Kinetics; Thermodynamic data; ΔH(act.), ΔS(act.), various temperature;
98-82-8

Isopropylbenzene

4262-61-7

acetone di-tert-butylperoxyketal

A

75-91-2

tert.-butylhydroperoxide

B

107-71-1

tert-butyl peroxyacetate

C

1889-67-4

dicumene

D

3457-61-2

tert-butyl cumyl peroxide

E

67-64-1

acetone

F

75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
at 120℃; for 2h; Product distribution; Kinetics; Mechanism; rate constants, ΔH(excit.), ΔS(excit.);A 16 % Chromat.
B 14 % Chromat.
C 33 % Chromat.
D 52 % Chromat.
E 88 % Chromat.
F 110 % Chromat.
at 110℃; for 4h; Mechanism;
...Expand
614-45-9

tert-Butyl peroxybenzoate

555-75-9

aluminum ethoxide

A

75-91-2

tert.-butylhydroperoxide

B

64-17-5

ethanol

C

64-19-7

acetic acid

Conditions
ConditionsYield
With sulfuric acid Product distribution; Mechanism; multistep reaction;
614-45-9

tert-Butyl peroxybenzoate

555-31-7

aluminum isopropoxide

A

75-91-2

tert.-butylhydroperoxide

B

67-63-0

isopropyl alcohol

Conditions
ConditionsYield
With sulfuric acid Product distribution; Mechanism; multistep reaction;
614-45-9

tert-Butyl peroxybenzoate

4073-85-2

aluminium propanolate

A

71-23-8

propan-1-ol

B

75-91-2

tert.-butylhydroperoxide

C

802294-64-0

propionic acid

Conditions
ConditionsYield
With sulfuric acid Product distribution; Mechanism; multistep reaction;

tert-butyl hydroperoxide Specification

The tert-butyl hydroperoxide with cas registry number of 75-91-2 is watery odorless colorless liquid. It is incompatible with reducing agents, combustible material, acids. It belongs to several categories which include Organics; Organic Peroxide; Synthetic Organic Chemistry. This chemical also has an EINECS registry number which is 200-915-7. As a chemical, it has a systematic name which is called tert-butyl hydroperoxide. And its IUPAC name is called 2-hydroperoxy-2-methylpropane. In addition, it has some superlist names which include Hydroperoxide, 1,1-dimethylethyl-; tert-Butyl hydroperoxide; tert-Butyl hydroperoxide, >90% with water; tert-Butyl hydroperoxide, >90% with water [Forbidden]. It is usually used in a variety of oxidation processes in industry. It can be used as a starter of radical polymerization.

The physical properties about this chemical are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 6.64; (6)ACD/BCF (pH 7.4): 6.64; (7)ACD/KOC (pH 5.5): 134.93; (8)ACD/KOC (pH 7.4): 134.93; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.399; (13)Molar Refractivity: 23.82 cm3; (14)Molar Volume: 98.4 cm3; (15)Surface Tension: 26.1 dyne/cm; (16)Density: 0.915 g/cm3; (17)Flash Point: 35 °C; (18)Enthalpy of Vaporization: 41.79 kJ/mol; (19)Boiling Point: 120.4 °C at 760 mmHg; (20)Vapour Pressure: 7.38 mmHg at 25°C; (21)Refractive index: 1.386-1.388; (22)Water Solubility: Miscible.

When you are using this chemical, please be cautious about it as the following:
This chemical is flammable which may cause fire. It should be kept away from sources of ignition and combustible material in a cool place with container tightly closed. In addition, this chemical is irritating to eyes, respiratory system and skin. And it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, it is better to wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O(O)C(C)(C)C;
(2)InChI: InChI=1/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3;
(3)InChIKey: CIHOLLKRGTVIJN-UHFFFAOYAX

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 350ppm/4H (350ppm) LUNGS, THORAX, OR RESPIRATION: DYSPNEA American Industrial Hygiene Association Journal. Vol. 19, Pg. 205, 1958.
mouse LD50 intraperitoneal 246mg/kg (246mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 30, 1982.
mouse LD50 oral 320mg/kg (320mg/kg) BEHAVIORAL: IRRITABILITY

GASTROINTESTINAL: ALTERATION IN GASTRIC SECRETION

BLOOD: HEMORRHAGE		 Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 15, Pg. 90, 1979.
rabbit LD50 skin 460uL/kg (0.46mL/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION

LIVER: OTHER CHANGES		 ARCO Chemical Company Report. Vol. JUN1982,
rat LC50 inhalation 500ppm/4H (500ppm) LUNGS, THORAX, OR RESPIRATION: DYSPNEA American Industrial Hygiene Association Journal. Vol. 19, Pg. 205, 1958.
rat LD50 intraperitoneal 87mg/kg (87mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: ATAXIA		 American Industrial Hygiene Association Journal. Vol. 19, Pg. 205, 1958.
rat LD50 oral 370mg/kg (370mg/kg) BEHAVIORAL: IRRITABILITY

GASTROINTESTINAL: ALTERATION IN GASTRIC SECRETION

BLOOD: HEMORRHAGE		 Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 15, Pg. 90, 1979.
rat LD50 skin 790mg/kg (790mg/kg)   SPI Bulletin. Vol. 1/75-19B,

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