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Molecule
Acetozone
CAS: 644-31-5 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 644-31-5
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
644-31-5
SMILES
CC(=O)OOC(=O)c1ccccc1
InChI Key
PDAVOLCVHOKLEO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3
Names and Synonyms
- Acetozone Common Name
- Peroxide, acetyl benzoyl Synonym
- Acetyl benzoyl peroxide Synonym
- Acetozone Synonym
- Benzoyl acetyl peroxide Synonym
- Benzozone Synonym
- Trigonox P 50S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15900000000002 g/mol | RDKit | |
| 180.159 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetozone | CAS Common Chemistry |
| Canonical SMILES | O=C(OOC(=O)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PDAVOLCVHOKLEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | Acetyl benzoyl peroxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.3215 | RDKit |
| Molar Refractivity | 43.62350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 g/mol | RDKit |
| Boiling Point | 130 °C @ 19 Torr | CAS Common Chemistry |
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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
