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Molecule
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 Mass
- 76.05 g/mol
Identifiers
CAS Registry Number
79-21-0
SMILES
CC(=O)OO
InChI Key
KFSLWBXXFJQRDL-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
Names and Synonyms
- Peracetic Acid Common Name
- Ethaneperoxoic acid Synonym
- Peroxyacetic acid Synonym
- Acetyl hydroperoxide Synonym
- Hydroperoxide, acetyl Synonym
- Peracetic acid Synonym
- Osbon AC Synonym
- Monoperacetic acid Synonym
- Peroxoacetic acid Synonym
- Acetic peroxide Synonym
- Desoxon 1 Synonym
- Proxitane 4002 Synonym
- Estosteril Synonym
- Perethanoic acid Synonym
- Proxitane S Synonym
- Proxitane 12A Synonym
- Proxitane 1507 Synonym
- Oxypel Synonym
- LCAP Synonym
- Ozonit Synonym
- Oxigreen 010 Synonym
- Tsunami 100 Synonym
- Tsunami Synonym
- Proxitane 15 Synonym
- Peresal Synonym
- Peraclean Ocean Synonym
- Perasafe Synonym
- Agrosteril 110 Synonym
- Steridial P Synonym
- Percidin 535 Synonym
- Acecide Synonym
- Proxitane 5 Synonym
- Proxitane 1512 Synonym
- Agrosteril 110SL Synonym
- Synergize P 22 Synonym
- Incimaxx Aqua S Synonym
- PES 15/23 Synonym
- Steris 20 Synonym
- Tsunami 200 Synonym
- EnviroSan Synonym
- Proxitane Alfa Synonym
- Peraclean 35 Synonym
- Redoxx 60 Synonym
- Peraclean 15 Synonym
- CaiBingLing Synonym
- Paraclean Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.05 g/mol | CAS Common Chemistry |
| 76.051 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.226 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Peracetic_acid | CAS Common Chemistry |
| Boiling Point | 105 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OO)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFSLWBXXFJQRDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -0.2 °C | CAS Common Chemistry |
| Name | Peracetic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.02249999999999991 | RDKit |
| 0.0225 | RDKit | |
| Molar Refractivity | 14.3948 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 76.016043988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 76.05 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4O3.
