Back to Search
Molecule
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
Identifiers
CAS Registry Number
107-71-1
SMILES
CC(=O)OOC(C)(C)C
InChI Key
SWAXTRYEYUTSAP-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
Names and Synonyms
- Tert-Butyl Peroxyacetate Common Name
- Trigonox F-C 50 Synonym
- Ethaneperoxoic acid, 1,1-dimethylethyl ester Synonym
- Peroxyacetic acid, tert-butyl ester Synonym
- tert-Butyl peracetate Synonym
- tert-Butyl peroxyacetate Synonym
- Lupersol 70 Synonym
- Acetyl tert-butyl peroxide Synonym
- Perbutyl A Synonym
- Kayabutyl A Synonym
- Kayabutyl A 50T Synonym
- Esperox 12MD Synonym
- NSC 118417 Synonym
- Luperox 7M75 Synonym
- Trigonox F Synonym
- Luperox 7M50 Synonym
- tert-Pentyl peroxy acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9415 g/cm3 @ 20 °C | 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 |
| 1.2796 | RDKit | |
| Molar Refractivity | 32.603999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
| Boiling Point | 42-43 °C @ 11 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
Convert
Quick conversion
MW = 132.16 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
