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| CAS No.: | 75-91-2 |
|---|---|
| Name: | tert-Butyl hydroperoxide |
| Molecular Structure: | |
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| Formula: | C4H10O2 |
| Molecular Weight: | 90.1222 |
| 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; |
| EINECS: | 200-915-7 |
| Density: | 0.915 g/cm3 |
| Melting Point: | -2.8 °C |
| Boiling Point: | 120.44 °C at 760 mmHg |
| Flash Point: | 35 °C |
| Solubility: | miscible with water |
| Appearance: | clear liquid |
| Hazard Symbols: |
 O,  C
|
| Risk Codes: | 7-10-20/21/22-34-65-52/53-43-67-53 |
| Safety: | 14-3/7-61-45-36/37/39-24-17-16-14A-26-62 |
| Transport Information: | UN 3109 5.2 |
| PSA: | 29.46000 |
| LogP: | 1.27450 |
A
1,1,1,3,3,3-hexafluoro-2-(2-iodo-5-methylphenyl)-propan-2-ol
B
tert.-butylhydroperoxide
| Conditions | Yield |
|---|---|
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl In cyclohexane at 81℃; for 30h; Decomposition; | A 100% B 30% |
9-tert-butyl-10-methyl-9,10-dihydroacridine
A
tert.-butylhydroperoxide
C
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| 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 |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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; |
cyclohexane
1-tert-butylperoxy-5-methyl-3,3-bistrifluoromethyl-1H-1,2-benziodoxole
A
1,1,1,3,3,3-hexafluoro-2-(2-iodo-5-methylphenyl)-propan-2-ol
B
tert.-butylhydroperoxide
C
1-iodocyclohexane
| Conditions | Yield |
|---|---|
| at 81℃; for 30h; Decomposition; Further byproducts given; | A 3% B 1% C 94% D 94% |
methanol
t-butyl heptafluoroperoxybutyrate
A
tert.-butylhydroperoxide
B
methyl heptafluorobutyrate
C
2,2-dimethoxy-propane
| Conditions | Yield |
|---|---|
| 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; |
Isopropylbenzene
acetone di-tert-butylperoxyketal
A
tert.-butylhydroperoxide
B
tert-butyl peroxyacetate
C
dicumene
D
tert-butyl cumyl peroxide
E
acetone
F
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| 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; |
tert-Butyl peroxybenzoate
aluminum ethoxide
A
tert.-butylhydroperoxide
B
ethanol
C
acetic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid Product distribution; Mechanism; multistep reaction; |
tert-Butyl peroxybenzoate
aluminum isopropoxide
A
tert.-butylhydroperoxide
B
isopropyl alcohol
| Conditions | Yield |
|---|---|
| With sulfuric acid Product distribution; Mechanism; multistep reaction; |
tert-Butyl peroxybenzoate
aluminium propanolate
A
propan-1-ol
B
tert.-butylhydroperoxide
C
propionic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid Product distribution; Mechanism; multistep reaction; |
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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, |
