79-21-0

The United States Environmental Protection Agency first registered peracetic acid as an antimicrobial in 1985 for indoor use on hard surfaces. 

EPA Extremely Hazardous Substances List. Community Right-To-Know List. Reported in EPA TSCA Inventory.

DFG MAK: Very strong skin effects; Confirmed Animal Carcinogen with Unknown Relevance to Humans
DOT Classification:  5.1; Label: Oxidizer, Corrosive (UN3149)

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.