ethaneperoxoic acid

• ChemBase ID: 128868
• Molecular Formular: C2H4O3
• Molecular Mass: 76.05136
• Monoisotopic Mass: 76.01604399
• SMILES: CC(=O)OO
• Canonical SMILES: CC(=O)OO
• InChI: InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
• InChIKey: KFSLWBXXFJQRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethaneperoxoic acid
• IUPAC Traditional name: peracetic acid
• Synonyms: Peracetic acid solution; Peroxyacetic acid; Acetic peroxide; Acetyl hydroperoxide; Proxitane; Peracetic acid; Ethaneperoxoic Acid; Acecide; Agrosteril 110; Desoxon 1; Estosteril; LCAP; Monoperacetic Acid; Osbon AC; Oxigreen 010; Oxypel; Ozonit; Peraclean Ocean; Perasafe; Percidin 535; Peresal; Perethanoic Acid; Peroxoacetic Acid; Proxitane 12A; Proxitane 15; Proxitane 1507; Proxitane 4002; Proxitane S; Steridial P; Tsunami; Tsunami 100; Peracetic Acid (ca.35wt.% sol. in diluted acetic acid, stabilized)Discontinued; 过氧乙酸; 过乙酸 溶液

Database IDs

• CAS Number: 79-21-0
• MDL Number: MFCD00002128
• Beilstein Number: 1098464
• PubChem SID: 162223171; 24856321; 24867131
• PubChem CID: 6585
• ATC CODE: QG51AD03
• CHEMBL: 444965
• Chemspider ID: 6336
• KEGG ID: D03467
• Unique Ingredient Identifier: I6KPI2E1HD
• Wikipedia Title: Peracetic_acid

CALCULATED PROPERTIES

• Acid pKa: 7.691987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30708003
• LogD (pH = 7.4): -0.48250505
• Log P: -0.30430946
• Molar Refractivity: 14.2807 cm^3
• Polarizability: 5.981476 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: solvent
• Apperance: Colorless liquid
• Melting Point: 0 °C
• Boiling Point: 25 °C (1.6 kPa)
• Flash Point: 132.8 °F; 149 °F; 40.5 °C; 56 °C; 65 °C
• Density: 1.0375 g/mL; 1.13 g/mL at 25 °C; 1.15 g/mL at 20 °C; 1.16 g/mL at 20 °C
• Refractive Index: 1.3974 (589 nm, 20 °C); n20/D 1.3876; n20/D 1.391
• Vapor Pressure: 20 mmHg ( 25 °C)
• pKa: 8.2
• Viscosity: 3.280 cP

Safety Information

• RTECS: SD8750000
• European Hazard Symbols: Corrosive (C); Corrosive (C); Dangerous for the environment (N); Nature polluting (N); Oxidising (O); Oxidant (O)
• UN Number: 3105; 3109
• German water hazard class: 2
• Hazard Class: 5.2
• Risk Statements: 7-20/21/22-35-50; R8 R5 R11 R25 R34
• Safety Statements: 3/7-14-26-36/37/39-45-61; S1/2 S3/7 S14 S36/37/39 S45 S61
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  2

  3

  2

  OX
• GHS Hazard statements: H226-H242-H302-H312-H314-H332-H335-H400; H226-H242-H314-H335-H400; H226-H314-H335-H400; H242-H302-H314-H335-H400
• GHS Precautionary statements: P220-P261-P273-P280-P305 + P351 + P338-P310; P261-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3105 5.2; UN 3109 5.2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Concentration: ~39% in acetic acid (RT); ~40% in acetic acid: water; 32 wt. % in dilute acetic acid; 36-40 wt. % in acetic acid; 8.7% in acetic acid
• Grade: purum; SAJ first grade
• Compostion: acetic acid, 40-45%
• Impurities: ~45% acetic acid; <6.0% hydrogen peroxide; ≤6% H2O2
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CO3H

DETAILS

Sigma Aldrich - 94329

Application
concentrate for desinfection

Sigma Aldrich - 269336

Packaging
5, 100, 500 mL in poly bottle

Toronto Research Chemicals - P285350

Environmentally friendly biocide; disinfectant in the food and beverage industry; bleaching agent for textiles and paper. Oxidizing agent in organic synthesis.

REFERENCES

• Pero, R., et al.: J. Wood Chem. Technol., 3, 195 (1983)
• Pan, G., et al.: J. Agric. Food Chem., 46, 5283 (1983)