Conditions | Yield |
---|---|
With KU-2 cation exchanger; dihydrogen peroxide In 1,4-dioxane at 30℃; for 3h; | 99.3% |
With Pyridine-2,6-dicarboxylic acid; phosphoric acid; dihydrogen peroxide In Isopropyl acetate; 1-Propyl acetate at 80℃; under 675.068 Torr; for 5h; Catalytic behavior; Reagent/catalyst; Temperature; Solvent; Pressure; | 93% |
With sulfuric acid; dihydrogen peroxide at 25 - 30℃; for 24h; | 60% |
Conditions | Yield |
---|---|
With iron(III)-acetylacetonate; oxygen In acetone at 60℃; under 2250.23 Torr; | 84% |
Bei der Autoxydation in Gegenwart oder Abwesenheit von Katalysatoren; | |
With oxygen |
Conditions | Yield |
---|---|
With sulfuric acid; dihydrogen peroxide In water at 30 - 70℃; for 0.0533333h; Flow reactor; | 76.7% |
With dihydrogen peroxide; acetic acid at 35 - 40℃; | |
With dihydrogen peroxide |
Conditions | Yield |
---|---|
With dihydrogen peroxide; cation exchanger KU-2 x 8 In 1,4-dioxane at 29.9℃; Rate constant; Kinetics; Equilibrium constant; other temperature, other ratio; | A 72% B n/a |
Conditions | Yield |
---|---|
With dihydrogen peroxide; cation exchanger KU-2 x 8 In 1,4-dioxane at 29.9℃; Rate constant; Kinetics; Equilibrium constant; other temperature, other ratio; | A 68% B n/a |
Conditions | Yield |
---|---|
With dihydrogen peroxide; cation exchanger KU-2 x 8 In 1,4-dioxane at 29.9℃; Rate constant; Kinetics; Equilibrium constant; other temperature, other ratio; | A 65% B n/a |
Conditions | Yield |
---|---|
With dihydrogen peroxide; cation exchanger KU-2 x 8 In 1,4-dioxane at 29.9℃; Rate constant; Kinetics; Equilibrium constant; other temperature, other ratio; | A n/a B 63% |
Conditions | Yield |
---|---|
With dihydrogen peroxide; cation exchanger KU-2 x 8 In 1,4-dioxane at 29.9℃; Rate constant; Kinetics; Equilibrium constant; other temperature, other ratio; | A 61% B n/a |
With Pseudomonas fluorescens esterase; dihydrogen peroxide In aq. buffer pH=6.5; Kinetics; Reagent/catalyst; Enzymatic reaction; |
N,N,N',N'-tetraacetylethylenediamine
peracetic acid
Conditions | Yield |
---|---|
With dihydrogen peroxide; sodium carbonate; sodium hydroxide In water | 52.56% |
With dihydrogen peroxide In water |
Conditions | Yield |
---|---|
With dihydrogen peroxide; cation exchanger KU-2 x 8 In 1,4-dioxane at 29.9℃; Rate constant; Kinetics; Equilibrium constant; other temperature, other ratio; | A n/a B 48% |
With pseudomonas fluorescens esterase L29P-PFE; dihydrogen peroxide; sodium bromide at 23℃; pH=6.5; Kinetics; Concentration; Reagent/catalyst; Enzymatic reaction; |
ethane
A
peracetic acid
B
methyl hydroperoxide
C
ethyl hydroperoxide
D
hydroxymethylhydroperoxide
Conditions | Yield |
---|---|
With nitrogen; oxygen; chlorine at 24.85℃; under 760 Torr; for 0.5h; Kinetics; Oxidation; Photolysis; | A 2% B 6.2% C 10.2% D 0.4% |
propane
A
peracetic acid
B
methyl hydroperoxide
C
ethyl hydroperoxide
D
hydroxymethylhydroperoxide
Conditions | Yield |
---|---|
With nitrogen; oxygen; chlorine at 24.85℃; under 760 Torr; for 0.333333h; Kinetics; Oxidation; Photolysis; | A 0.1% B 3.39% C 0.61% D 0.14% |
1-methylcyclohex-1-ene
A
peracetic acid
B
methyl hydroperoxide
C
hydroxymethylhydroperoxide
Conditions | Yield |
---|---|
With ozone under 787.563 Torr; Product distribution; Criegee cleavage; | A 0.19% B 0.95% C 0.007% |
Pinene
A
peracetic acid
B
methyl hydroperoxide
C
hydroxymethylhydroperoxide
Conditions | Yield |
---|---|
With ozone under 787.563 Torr; Product distribution; Criegee cleavage; | A 0.39% B 0.71% C 0.089% |
pyridine
1-hydroxyethyl ethaneperoxoate
benzene
A
peracetic acid
B
acetaldehyde
Conditions | Yield |
---|---|
at 25℃; under 110 Torr; |
Conditions | Yield |
---|---|
With dihydrogen peroxide |
Conditions | Yield |
---|---|
With dihydrogen peroxide | |
With water Hydrolysis; | |
With dihydrogen peroxide In water at 25℃; Rate constant; carbonate, borate and phosphate buffers; |
Conditions | Yield |
---|---|
With water |
Conditions | Yield |
---|---|
With sulfuric acid; dihydrogen peroxide at 35 - 40℃; |
Conditions | Yield |
---|---|
With water; oxygen; cobalt ions at 25 - 35℃; Mechanism; other concentration of water, other temperature; | |
With oxygen at 15℃; under 759811 Torr; Product distribution; Rate constant; study of the effects of ultrasound intensity, external pressure, and temperature on the oxidation of acetaldehyde under cavitation conditions; | |
With tetrachloromethane; ozone at -20℃; | |
With tetrachloromethane; ozone at -30℃; | |
With ozone at -10℃; |
Conditions | Yield |
---|---|
With dihydrogen peroxide |
Conditions | Yield |
---|---|
With sulfuric acid; dihydrogen peroxide In 1,4-dioxane; nitrobenzene at 50℃; for 9h; Thermodynamic data; Kinetics; different mixtures of solvents, 20 - 40 deg C, ΔH(excit.),ΔS(excit.), ΔG(excit.); |
N,N,N',N'-tetraacetylethylenediamine
A
peracetic acid
B
N,Ν,Ν'-triacetylenediamine
Conditions | Yield |
---|---|
With 1,2-ethanediylbistetraphosphonic acid; dihydrogen peroxide at 25℃; Rate constant; pH 9.60 (carbonate buffer); |
N,Ν,Ν'-triacetylenediamine
A
peracetic acid
B
N,N'-diacetylethylenediamine
Conditions | Yield |
---|---|
With 1,2-ethanediylbistetraphosphonic acid; dihydrogen peroxide at 25℃; Kinetics; Thermodynamic data; various pH values (carbonate buffer), other temperatures; ΔH(excit.), ΔS(excit.); |
1,1-Dichloroethyl hydroperoxide
peracetic acid
Conditions | Yield |
---|---|
With water In chloroform-d1 at 0℃; for 0.166667h; Mechanism; Dioxane-d8, -10 deg C; |
acetaldehyde
A
peracetic acid
B
methane
C
carbon dioxide
D
carbon monoxide
E
acetic acid
Conditions | Yield |
---|---|
With oxygen In water Rate constant; accelerated by ultrasound; |
ethyl acetate
A
peracetic acid
B
acetic anhydride
C
acetaldehyde
D
acetic acid
Conditions | Yield |
---|---|
With air at 120℃; under 10500.8 Torr; Product distribution; Mechanism; Other temperature; |
Conditions | Yield |
---|---|
With peroxide anion In 1,4-dioxane; water at 22℃; Rate constant; pH=12.7; different reagent concentrations; |
butanone
A
peracetic acid
B
3-hydroperoxy-butan-2-one
C
3-hydroxy-2-butanon
D
acetaldehyde
E
acetic acid
F
dimethylglyoxal
Conditions | Yield |
---|---|
With air at 123℃; under 11025.9 Torr; for 0.583333h; Product distribution; |
Conditions | Yield |
---|---|
In dichloromethane at -20℃; | 100% |
peracetic acid
dimethyl 2,2'-((2-iodo-5-1,3-phenylene)bis(oxy))diacetate
C16H19IO10
Conditions | Yield |
---|---|
In acetic acid at 20℃; for 24h; | 100% |
peracetic acid
acetic acid
1,3,9,11-tetramethyl-5λ3,7λ3-dibenzo[d,f][1,3,2]diiodaoxepine-5,7-diyl diacetate
Conditions | Yield |
---|---|
In acetonitrile at 20℃; | 100% |
peracetic acid
2,4,5-trimethylphenol
A
2,3,5-trimethyl-1,6-benzoquinone
B
1-acetoxy-2,4,5-trimethylbenzene
C
1,4-dimethoxy-2,3,5-trimethyl-benzene
D
1-methoxy-2,4,5-trimethylbenzene
Conditions | Yield |
---|---|
sulfuric acid at 50℃; for 0.5h; Mechanism; Thermodynamic data; effect of catalysts; | A n/a B 0.03% C 0.07% D 0.07% E 99.76% |
peracetic acid
2,3,6-trimethylphenol
A
2,3,5-Trimethyl-1,4-benzoquinone
B
Duroquinone
C
Trimethylhydroquinone
D
pentamethylphenol
E
1-methoxy-2,3,6-trimethylbenzene
F
2,3,6-trimethylphenyl acetate
Conditions | Yield |
---|---|
sulfuric acid at 50℃; for 0.5h; Mechanism; Thermodynamic data; effect of catalysts; | A 99.7% B 0.04% C 0.01% D 0.01% E 0.03% F 0.04% |
peracetic acid
Trimethylhydroquinone
A
2,3,5-Trimethyl-1,4-benzoquinone
B
1,4-dimethoxy-2,3,5-trimethyl-benzene
C
2,3,5-trimethyl-1,4-hydroquinone diacetate
D
4-acetoxy-2,3,5-trimethylphenol
E
4-methoxy-2,3,5-trimethylphenol
Conditions | Yield |
---|---|
sulfuric acid at 50℃; for 0.5h; Mechanism; Thermodynamic data; effect of catalysts; | A 99.5% B 0.05% C 0.06% D 0.05% E 0.04% F 0.07% |
Conditions | Yield |
---|---|
at 60℃; under 150.015 Torr; for 4h; Pressure; | 99.2% |
With acetone | |
at 50℃; for 0.13h; Temperature; |
peracetic acid
(1'R,3S)-3-<1'-<(tert-butyldimethylsilyl)oxy>ethyl>azetidin-2-one
(3R,4R)-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl]-4-acetoxyazetidin-2-one
Conditions | Yield |
---|---|
With Ru-carbon; sodium acetate; acetic acid In ethyl acetate for 2.5h; Ambient temperature; | 99% |
With Ru-carbon; sodium acetate; acetic acid In ethyl acetate for 2.5h; Product distribution; Ambient temperature; other amides and lactams; other catalyst; | 99% |
With sodium acetate; acetic acid; cobalt(II) chloride In ethyl acetate at 0 - 40℃; for 3.5h; Reagent/catalyst; Temperature; | 91% |
With Ru/C; sodium acetate; acetic acid |
peracetic acid
(2R,2'R)-dimethyl 2,2'-((2-iodo-1,3-phenylene)bis(oxy))dipropanoate
dimethyl-2,2'-((2-(diacetoxy-λ3-iodanyl)-1,3-phenylene)bis(oxy))(2R,2'R)-dipropionate
Conditions | Yield |
---|---|
In acetic acid at 20℃; | 99% |
peracetic acid
but-3-enoic acid
(S)-β-acetoxy-γ-butyrolactone
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid In acetic acid at 20℃; Cooling with ice; | 99% |
peracetic acid
N,N'-((2S,2'S)-((2-iodo-1,3-phenylene)bis(oxy))bis(propane-2,1-diyl))bis-(2,4,6-trimethylbenzamide)
C36H45IN2O8
Conditions | Yield |
---|---|
With acetic acid at 25℃; for 9h; | 99% |
With acetic acid at 20℃; | 94% |
peracetic acid
2,6-dimethyliodobenzene
(2,6-dimethylphenyl)-λ3-iodanediyl diacetate
Conditions | Yield |
---|---|
In acetic acid at 20℃; for 20h; | 99% |
With acetic anhydride; acetic acid at -10 - 20℃; | 69% |
peracetic acid
3-acetoxymethyl-7(R)-glutaroylaminoceph-3-em-4-carboxylic acid
3-acetoxymethyl-7(R)-glutaroylaminoceph-3-em-4-carboxylic acid 1(S)-oxide
Conditions | Yield |
---|---|
In isopropyl alcohol at 2 - 4℃; Industrial scale; | 98% |
peracetic acid
pent-4-enoic acid
(5-oxotetrahydrofuran-2-yl)methyl acetate
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid In acetic acid at 20℃; Cooling with ice; | 97% |
peracetic acid
Conditions | Yield |
---|---|
In acetic acid at 0 - 30℃; for 2h; Inert atmosphere; | 97% |
Conditions | Yield |
---|---|
at 4 - 30℃; | 96% |
at 30℃; for 12h; | 92% |
peracetic acid
(2S,3S)-3-((R)-1-((tert-butyldimethylsilyl)oxy)ethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylic acid
Conditions | Yield |
---|---|
With dicyclohexyl-carbodiimide In dichloromethane at 0 - 5℃; Temperature; Solvent; | 96% |
Conditions | Yield |
---|---|
In diethyl ether for 0.5h; Ambient temperature; | 95% |
Conditions | Yield |
---|---|
With Ru-carbon; sodium acetate; acetic acid In ethyl acetate for 2.5h; Ambient temperature; | 94% |
peracetic acid
ethyl 6-(4-iodophenoxy)hexanoate
ethyl 6-(4-diacetoxyiodophenoxy)hexanoate
Conditions | Yield |
---|---|
In dichloromethane at 0 - 20℃; for 2h; | 94% |
In dichloromethane | 40% |
peracetic acid
Conditions | Yield |
---|---|
With ruthenium trichloride In dichloromethane; acetic acid; acetonitrile at 0℃; | 93.3% |
Conditions | Yield |
---|---|
for 0.383333h; | 93% |
With acetic anhydride; acetic acid at -10 - 20℃; | 65% |
Conditions | Yield |
---|---|
In acetic acid at 20℃; for 20h; | 93% |
With acetic anhydride; acetic acid at -10 - 20℃; | 83% |
In acetic acid at 0 - 20℃; | 46% |
In diethyl ether; acetic acid for 2h; Ambient temperature; 1.) below 10 deg C, 1 h, 2.) r.t., 2 h; | |
With acetic acid |
peracetic acid
acetic acid
but-3-enenitrile
3,4-diacetoxybutyronitrile
Conditions | Yield |
---|---|
C22H26ClN3O2Pd at 25℃; for 8h; | 93% |
Conditions | Yield |
---|---|
In acetonitrile at 20℃; for 18h; Inert atmosphere; | 93% |
Conditions | Yield |
---|---|
With acetic acid for 4h; | 92% |
With acetic acid at 23℃; for 7h; | 92% |
With sulfuric acid; dihydrogen peroxide; acetic acid In water 1.) 29-31 deg C, 65 min; 2.) 0 deg C, 75 min; | 88.8% |
With acetic acid at 20℃; |
Conditions | Yield |
---|---|
at 35℃; for 19h; Baeyer-Villiger Oxidation; | 92% |
peracetic acid
(2R)-N,N-dibenzyl-2-chloropropan-1-amine
(2S)-2-[(dibenzylamino)oxy]propyl acetate
Conditions | Yield |
---|---|
Stage #1: peracetic acid; (2R)-N,N-dibenzyl-2-chloropropan-1-amine In dichloromethane; acetic acid at 0℃; for 1.5h; Stage #2: With silver nitrate; triethylamine In dichloromethane; acetic acid at 0℃; for 3h; optical yield given as %ee; | 92% |
The Peroxyacetic acid, with the CAS registry number 79-21-0, is also known as Acetyl hydroperoxide. It belongs to the product category of Aliphatics. Its EINECS number is 201-186-8. This chemical's molecular formula is C2H4O3 and molecular weight is 76.05. What's more, its systematic name is Ethaneperoxoic acid. Its classification codes are: (1)Agricultural Chemical; (2)Anti-Infective Agents; (3)Disinfectants; (4)Germicide, bactericide, disinfectant; (5)Noxae; (6)Oxidants; (7)Skin / Eye Irritant; (8)Tumor data. This chemical is a liquid that functions as a strong oxidizing agent. It has an acrid odor and is used as a disinfectant. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. The main use of peracetic acid is for the industrial synthesis of epoxides. Peracetic acid is an ideal antimicrobial agent due to its high oxidizing potential. It can be used over a wide temperature range (0–40 °C), over a wide pH range (3.0–7.5), in clean-in-place (CIP) processes, in hard water conditions, and is not affected by protein residues.
Physical properties of Peroxyacetic acid are: (1)ACD/LogP: -0.301; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.30; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 16.30; (8)ACD/KOC (pH 7.4): 13.51; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.384; (14)Molar Refractivity: 14.624 cm3; (15)Molar Volume: 62.537 cm3; (16)Polarizability: 5.798×10-24cm3; (17)Surface Tension: 36.0019989013672 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 54.931 °C; (20)Enthalpy of Vaporization: 41.643 kJ/mol; (21)Boiling Point: 119.123 °C at 760 mmHg; (22)Vapour Pressure: 7.90700006484985 mmHg at 25°C.
Preparation: this chemical can be prepared by acetic acid butyl ester at the temperature of 29.9 °C. This reaction will need reagent H2O2 and solvent dioxane. This reaction will also need catalyst cation exchanger KU-2 x 8. The yield is about 65%.
Uses of Peroxyacetic acid: it can be used to produce 4-acetoxy-azetidin-2-one at the ambient temperature. It will need reagents 5% Ru-C, AcONa, AcOH and solvent ethyl acetate with the reaction time of 2.5 hours. The yield is about 94%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is flammable and may cause fire and severe burns. The substance is very toxic to aquatic organisms. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). This material and its container must be disposed of as hazardous waste. You should avoid releasing it to the environment just refering to special instructions/safety data sheet. You must keep the container tightly closed in a cool and well-ventilated place. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)OO
(2)Std. InChI: InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
(3)Std. InChIKey: KFSLWBXXFJQRDL-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | oral | 10mg/kg (10mg/kg) | SPI Bulletin. Vol. 1/75-19B. | |
mouse | LD50 | intravenous | 17860ug/kg (17.86mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 23, Pg. 345, 1988. | |
mouse | LD50 | oral | 210mg/kg (210mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 48(6), Pg. 28, 1983. | |
rabbit | LD50 | skin | 1410uL/kg (1.41mL/kg) | Union Carbide Data Sheet. Vol. 12/12/1968. | |
rat | LC50 | inhalation | 450mg/m3 (450mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 48(6), Pg. 28, 1983. | |
rat | LD50 | oral | 1540uL/kg (1.54mL/kg) | Union Carbide Data Sheet. Vol. 12/12/1968. |
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