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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:20 UTC
Update Date2019-07-23 06:09:06 UTC
HMDB IDHMDB0031608
Secondary Accession Numbers
  • HMDB31608
Metabolite Identification
Common NamePeracetic acid
DescriptionBleaching agent for food starch. Peracetic acid is a component of antimicrobial washes for poultry carcasses and fruit.Peracetic acid (also known as peroxyacetic acid, or PAA), is a organic compound with the formula CH3CO3H. This organic peroxide is a colorless liquid with a characteristic acrid odor reminiscent of acetic acid. It can be highly corrosive. Peracetic acid can be used as a bleaching agent especially for Kraft pulp. It is used at weakly acidic pH and relatively low temperature. It is a relative efficient and selective bleaching agent, and it is often used as an alternative to chlorine dioxide and elemental chlorine in totally chlorine free bleaching sequences (TCF). It is however relatively expensive, and is difficult to store due to its high reactivity. This has limited its use. Peracetic acid is a much weaker acid than the parent acetic acid, with a pKa of 8.2. Peracetic acid is an ideal antimicrobial agent due to its high oxidizing potential. It is broadly effective against microorganisms and is not deactivated by catalase and peroxidase, the enzymes that break down hydrogen peroxide. It also breaks down in food to safe and environmentally friendly residues (acetic acid and hydrogen peroxide), and therefore can be used in non-rinse applications. It can be used over a wide temperature range (0-40 °C), wide pH range (3.0-7.5), in clean-in-place (CIP) processes, in hard water conditions, and is not affected by protein residues
Structure
Data?1563862146
Synonyms
ValueSource
AcecideKegg
PeracetateGenerator
Acetic peroxideHMDB
Acetyl hydroperoxideHMDB
EstosterilHMDB
Ethaneperoxoic acid, 9ciHMDB
Hydroperoxide, acetylHMDB
Monoperacetic acidHMDB
Osbon acHMDB
Peroxacetic acidHMDB
Peroxoacetic acidHMDB
Peroxyacetic acidHMDB
Acid, peroxyaceticMeSH
Desoxone 1MeSH
DialaxMeSH
Desoxone1MeSH
Zinc peracetateMeSH
Desoxone-1MeSH
Peracetate, sodiumMeSH
Peracetic acid, sodium saltMeSH
Peroxyethanoic acidMeSH
Acid, peraceticMeSH
Acid, peroxyethanoicMeSH
Peracetate, zincMeSH
Sodium peracetateMeSH
Chemical FormulaC2H4O3
Average Molecular Weight76.0514
Monoisotopic Molecular Weight76.016043994
IUPAC Nameethaneperoxoic acid
Traditional Nameperacetic acid
CAS Registry Number79-21-0
SMILES
CC(=O)OO
InChI Identifier
InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
InChI KeyKFSLWBXXFJQRDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Acetate salt
  • Peroxycarboxylic acid
  • Hydroperoxide
  • Carboxylic acid salt
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point0.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility366 g/LALOGPS
logP-0.7ALOGPS
logP-0.3ChemAxon
logS0.68ALOGPS
pKa (Strongest Acidic)7.69ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.28 m³·mol⁻¹ChemAxon
Polarizability6.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-94eed572be142ec27866Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-6553de695926eae56bb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9000000000-c5195a41a03f01b522a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-81afd8be5810c1213bbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-6f900775011609e71295Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-b32c4a1beda61a24f8daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-8875ee5443dc73ad8e9bSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008244
KNApSAcK IDNot Available
Chemspider ID6336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPeracetic acid
METLIN IDNot Available
PubChem Compound6585
PDB IDF50
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Frosner G, Jentsch G, Uthemann H: [Destroying of antigenicity and influencing the immunochemical reactivity of hepatitis B virus antigens (HBsAg, HBcAg and HBeAg) through disinfectants--a proposed method for testing (author's transl)]. Zentralbl Bakteriol Mikrobiol Hyg B. 1982 Apr;176(1):1-14. [PubMed:6180573 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .