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tert-Butyl hydroperoxide

tert-Butyl hydroperoxide structure

CAS No:
75-91-2
Formula:
C4H10O2
Chemical Name:
tert-Butyl hydroperoxide
Synonyms:
Hydroperoxide,1,1-dimethylethyl;tert-Butyl hydroperoxide;1,1-Dimethylethyl hydroperoxide;Cadox TBH;Perbutyl H;2-Hydroperoxy-2-methylpropane;Trigonox A-W 70;Kayabutyl H;Perbutyl H 69T;t-Butyl hydroperoxide;Perbutyl H 80;tert-Butyl hydrogen peroxide;TBHP;Perbutyl H 69;Luperox TBH 70X;NSC 672;Luperox H 70;Kayabutyl H 70;T-HYDRO;Luperox TBHP;Peroxan BHP 10;Luperox TBH;H 70;2-Methylpropane-2-peroxol
Categories:
Organic Chemistry > Free Radicals

Description

tert-Butyl hydroperoxide (TBHP) is a water-white liquid commonly commercially available as a 70% solution in water; 80% solutions are also available. It is used to initiate polymerization reactions and in organic syntheses to introduce peroxy groups into the molecule. TBHP vapor can burn in the absence of air and may be flammable at either elevated temperature or at reduced pressure. Fine mist/spray may be combustible at temperatures below the normal flash point. When evaporated, the residual l

tert-Butyl hydroperoxide Basic Attributes

Molecular Weight：

90.12

Exact Mass：

90.12

BRN：

1098280

EC Number：

200-915-7

HScode：

29094990

Characteristics

PSA：

29.5

XLogP3：

-1.3 (calculated)

Appearance：

Clear colorless Liquid

Density：

0.8960 g/cm³ @ Temp: 20 °C

Melting Point：

-8 °C

Boiling Point：

35 °C @ Press: 20 Torr

Flash Point：

85 °F

Refractive Index：

1.399

Water Solubility：

Solubility in water: miscible

Storage Conditions：

2-8°C

Vapor Pressure：

Vapour pressure, kPa at 20°C: 3.07 (calculated)

Vapor Density：

Relative vapour density (air = 1): 3.1

Toxicity：

Oral-Rat LD50: 406 mg/kg; Oral-Mouse LD50: 710 mg/kg

Flammability characteristics：

In case of heat, open flame, reducing agent is flammable; burning produces irritating smoke

Explosive limit：

vol% in air: 50

Safety Information

Packing level：

Hazard category：

5.2

Transport codes：

UN 3109 5.2

wgk germany：

hazard class code：

7-10-20/21/22-34-65-52/53-43-67-53-68-51/53-23-21/22

safety instructions：

14-3/7-61-45-36/37/39-24-17-16-14A-26-62-47-43

RTECS Number：

EQ4900000

Marks：

O,C,N,T

Storage features：

The warehouse is ventilated and low temperature; lightly loaded and unloaded; stored separately from organic substances, reducing agents, sulfur and phosphorus combustibles

Explosive characteristics：

It can be explosive when mixed with reducing agent, sulfur, phosphorus, etc.; it can be explosive when heated, react with metal salt, impact; explosive when distillation; intense reaction with acid;

Stability/Shelf Life：

Stable, but may explode if heated under confinement. Decomposition may be accelerated by traces of metals, molecular sieve or other contaminants. Incompatible with reducing agents, combustible material, acids.

Precautionary statement(s)：

P210-P234-P280-P301 + P310-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338-P331-P403 + P233

Hazard Statements：

H226-H242-H302-H304-H311 + H331-H314-H317-H336-H341-H410

Toxicity

Toxicity class：

moderately toxic

tert-Butyl hydroperoxide Use and Manufacturing

Methods of Manufacturing

The reaction of tert-butanol with sulfuric acid produces tert-butyl hydrogen sulfate, which is then reacted with hydrogen peroxide to obtain: (CH3)3COH(H2SO4, H2O2)→(CH3)3COOH Add tert-butanol to the reaction pot, add it at 35℃ with stirring Hydrogen peroxide, then heated to 50℃, added 70% sulfuric acid dropwise, and reacted for 5h after the addition, the temperature was kept at 55～60℃, allowed to stand for separation, the upper oil layer was dried with anhydrous sodium sulfate and filtered to obtain tert-butyl Base hydrogen peroxide.

Uses

Catalyst in polymerization reactions.To introduce peroxy group into org molecules, in radical substitution reactions:Kharasch, Fono, J. organic. Chem. 23, 325 (1948); see also Kharasch, Sosnovsky, Tetrahedron 3, 97, 105 (1958).

Computed Properties

Molecular Weight:90.12
XLogP3:0.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:90.068079557
Monoisotopic Mass:90.068079557
Topological Polar Surface Area:29.5
Heavy Atom Count:6
Complexity:35.3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

L-Ascorbic acid

Vitamin D3

Isobutane

tert-Butanol

Hydrogen peroxide

Downstream Products

Benzyl alcohol

Benzaldehyde

Acetone

Propylene Oxide

tert-Butanol

Isobutyric acid

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