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Tert-Butyl Peroxypivalate
CAS: 927-07-1 | C9H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-07-1
Molecular Formula:
C9H18O3
Molecular Mass:
174.24 g/mol
Names and Synonyms:
Tert-Butyl Peroxypivalate
Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester
Peroxypivalic acid, tert-butyl ester
tert-Butyl perpivalate
Lupersol 11
Trigonox 25/75
tert-Butyl peroxypivalate
tert-Butyl 2,2-dimethylperoxypropionate
tert-Butyl trimethylperoxyacetate
tert-Butyl 2,2-dimethylpropaneperoxoate
Esperox 31M
tert-Butyl tert-valeryl peroxide
Perbutyl PV
Kayaester P
Kayaester P 70
Trigonox 25C75
Trigonox 25W33
Luperox 11M75
t-Butyl peroxypivalate
Trigonox 25
Luperox 11
t-Butyl perpivalate
Pivaloyl tert-butyl peroxide
TBPV
TX 25
C 32
Identifiers:
SMILES:
CC(C)(C)OOC(=O)C(C)(C)C
InChI:
InChI=1S/C9H18O3/c1-8(2,3)7(10)11-12-9(4,5)6/h1-6H3
Key Properties
Boiling Point
63-65 °C @ Press: 10-11 Torr
CAS Common Chemistry
Density
0.91 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 | 174.24 g/mol | CAS Common Chemistry |
| 174.23999999999998 g/mol | RDKit | |
| 174.125594436 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9092 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 63-65 °C @ Press: 10-11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OOC(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O3/c1-8(2,3)7(10)11-12-9(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPQYOFWUFGEMRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl peroxypivalate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.3058000000000005 | RDKit |
| Molar Refractivity | 46.385000000000026 | RDKit |
