(2H3)ethaneperoxoic acid

• ChemBase ID: 176359
• Molecular Formular: C2H4O3
• Molecular Mass: 76.05136
• Monoisotopic Mass: 76.01604399
• SMILES: C(=O)(OO)C
• 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: (^2H₃)ethaneperoxoic acid
• IUPAC Traditional name: (^2H₃)ethaneperoxoic acid
• Synonyms: Ethaneperoxoic Acid-d3; Peroxyacetic Acid-d3; Acecide-d3; Acetic Peroxide-d3; Acetyl Hydroperoxide-d3; Agrosteril 110-d3; Desoxon 1-d3; Estosteril-d3; LCAP-d3; Monoperacetic Acid-d3; Osbon AC-d3; Oxigreen 010-d3; Oxypel-d3; Ozonit-d3; Peraclean Ocean-d3; Perasafe-d3; Percidin 535-d3; Peresal-d3; Perethanoic Acid-d3; Peroxoacetic Acid-d3; Proxitane 12A-d3; Proxitane 15-d3; Proxitane 1507-d3; Proxitane 4002-d3; Proxitane S-d3; Steridial P-d3; Tsunami-d3; Tsunami 100-d3; Peracetic Acid-d3 (ca.35wt.% sol. in diluted acetic acid, stabilized)

Database IDs

• PubChem SID: 164232269
• PubChem CID: 71751517

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

DETAILS

Toronto Research Chemicals - P285352

Labelled Peracetic Acid (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)