Back to Search
Tert-Butyl Peroxy-3,5,5-Trimethylhexanoate
CAS: 13122-18-4 | C13H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13122-18-4
Molecular Formula:
C13H26O3
Molecular Mass:
230.35 g/mol
Names and Synonyms:
Tert-Butyl Peroxy-3,5,5-Trimethylhexanoate
Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester
Peroxyhexanoic acid, 3,5,5-trimethyl-, tert-butyl ester
tert-Butyl 3,5,5-trimethylperoxyhexanoate
tert-Butyl peroxy-3,5,5-trimethylhexanoate
Trigonox 42
Perbutyl 355
Trigonox 42S
Luperox 270
Trigonox 42-50PS
tert-Butyl 3,5,5-trimethylhexaneperoxoate
Trigonox 42-40B
Trigonox 42PR
tert-Butyl 3,5,5-trimethylhexanoyl peroxide
Identifiers:
SMILES:
CC(CC(=O)OOC(C)(C)C)CC(C)(C)C
InChI:
InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3
Key Properties
Melting Point
160 °C (decomp)
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 | 230.35 g/mol | CAS Common Chemistry |
| 230.34799999999993 g/mol | RDKit | |
| 230.188194692 g/mol | RDKit | |
| Canonical SMILES | O=C(OOC(C)(C)C)CC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSJBBIJIXZVVLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C (decomp) | CAS Common Chemistry |
| Name | tert-Butyl peroxy-3,5,5-trimethylhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.722100000000003 | RDKit |
| Molar Refractivity | 64.78300000000006 | RDKit |
