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Peracetic Acid
CAS: 79-21-0 | C2H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-21-0
Molecular Formula:
C2H4O3
Molecular Weight:
76.051 g/mol
Names and Synonyms:
Peracetic Acid
Common Name
Oxypel
Synonym
Ozonit
Synonym
LCAP
Synonym
Paraclean
Synonym
CaiBingLing
Synonym
Peraclean 15
Synonym
Redoxx 60
Synonym
Peraclean 35
Synonym
Proxitane Alfa
Synonym
EnviroSan
Synonym
Tsunami 200
Synonym
Steris 20
Synonym
PES 15/23
Synonym
Incimaxx Aqua S
Synonym
Synergize P 22
Synonym
Agrosteril 110SL
Synonym
Proxitane 1512
Synonym
Proxitane 5
Synonym
Acecide
Synonym
Percidin 535
Synonym
Steridial P
Synonym
Agrosteril 110
Synonym
Perasafe
Synonym
Peraclean Ocean
Synonym
Peresal
Synonym
Proxitane 15
Synonym
Tsunami
Synonym
Tsunami 100
Synonym
Oxigreen 010
Synonym
Proxitane 1507
Synonym
Proxitane 12A
Synonym
Proxitane S
Synonym
Perethanoic acid
Synonym
Estosteril
Synonym
Proxitane 4002
Synonym
Desoxon 1
Synonym
Acetic peroxide
Synonym
Peroxoacetic acid
Synonym
Monoperacetic acid
Synonym
Osbon AC
Synonym
Peracetic acid
Synonym
Hydroperoxide, acetyl
Synonym
Acetyl hydroperoxide
Synonym
Peroxyacetic acid
Synonym
Ethaneperoxoic acid
Synonym
Identifiers:
SMILES:
CC(=O)OO
InChI:
InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 76.05 g/mol | Legacy Database |
| density | 1.23 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Peracetic_acid None | Legacy Database |
| cas-boiling-point | 105 °C None | Legacy Database |
| cas-canonical-smile | O=C(OO)C None | Legacy Database |
| cas-density | 1.226 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KFSLWBXXFJQRDL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -0.2 °C None | Legacy Database |
| cas-name | Peracetic acid None | Legacy Database |
| wikipedia-name | Peracetic acid None | Legacy Database |
| LogP | 0.02249999999999991 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.051 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.016043988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.3948 | RDKit |