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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
Oxypel
Ozonit
LCAP
Paraclean
CaiBingLing
Peraclean 15
Redoxx 60
Peraclean 35
Proxitane Alfa
EnviroSan
Tsunami 200
Steris 20
PES 15/23
Incimaxx Aqua S
Synergize P 22
Agrosteril 110SL
Proxitane 1512
Proxitane 5
Acecide
Percidin 535
Steridial P
Agrosteril 110
Perasafe
Peraclean Ocean
Peresal
Proxitane 15
Tsunami
Tsunami 100
Oxigreen 010
Proxitane 1507
Proxitane 12A
Proxitane S
Perethanoic acid
Estosteril
Proxitane 4002
Desoxon 1
Acetic peroxide
Peroxoacetic acid
Monoperacetic acid
Osbon AC
Peracetic acid
Hydroperoxide, acetyl
Acetyl hydroperoxide
Peroxyacetic acid
Ethaneperoxoic acid
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.02249999999999991 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.3948 | RDKit |
