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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 Weight:
132.159 g/mol
Names and Synonyms:
Tert-Butyl Peroxyacetate
tert-Pentyl peroxy acetate
Luperox 7M50
Trigonox F
Luperox 7M75
NSC 118417
Esperox 12MD
Kayabutyl A 50T
Trigonox F-C 50
Kayabutyl A
Perbutyl A
Acetyl tert-butyl peroxide
Lupersol 70
tert-Butyl peroxyacetate
tert-Butyl peracetate
Peroxyacetic acid, tert-butyl ester
Ethaneperoxoic acid, 1,1-dimethylethyl ester
Identifiers:
SMILES:
CC(=O)OOC(C)(C)C
InChI:
InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
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 | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2795999999999998 | RDKit |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 42-43 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OOC(C)(C)C)C None | Legacy Database |
| cas-density | 0.9415 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SWAXTRYEYUTSAP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Butyl peroxyacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.603999999999985 | RDKit |
