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Tert-Butyl Peroxyacetate
CAS: 107-71-1 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-71-1
Molecular Formula:
C6H12O3
Molecular Mass:
132.16 g/mol
Names and Synonyms:
Tert-Butyl Peroxyacetate
Ethaneperoxoic acid, 1,1-dimethylethyl ester
Peroxyacetic acid, tert-butyl ester
tert-Butyl peracetate
tert-Butyl peroxyacetate
Lupersol 70
Acetyl tert-butyl peroxide
Perbutyl A
Kayabutyl A
Trigonox F-C 50
Kayabutyl A 50T
Esperox 12MD
NSC 118417
Luperox 7M75
Trigonox F
Luperox 7M50
tert-Pentyl peroxy acetate
Identifiers:
SMILES:
CC(=O)OOC(C)(C)C
InChI:
InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
Key Properties
Boiling Point
42-43 °C @ Press: 11 Torr
CAS Common Chemistry
Density
0.94 g/cm³
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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9415 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 42-43 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OOC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWAXTRYEYUTSAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl peroxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.2795999999999998 | RDKit |
| Molar Refractivity | 32.603999999999985 | RDKit |
