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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
Names and Synonyms:
Acetozone
Peroxide, acetyl benzoyl
Acetyl benzoyl peroxide
Acetozone
Benzoyl acetyl peroxide
Benzozone
Trigonox P 50S
Identifiers:
SMILES:
CC(=O)OOC(=O)c1ccccc1
InChI:
InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3
Key Properties
Boiling Point
130 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
37 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15900000000002 g/mol | RDKit | |
| 180.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetozone | CAS Common Chemistry |
| Boiling Point | 130 °C @ Press: 19 Torr | 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 |
| Acetozone | 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 | RDKit |
