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Molecule
Tert-Butyl Peroxy-3,5,5-Trimethylhexanoate
CAS: 13122-18-4 · C13H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13122-18-4
- Molecular Formula
- C13H26O3
- Molecular Mass
- 230.35 g/mol
Identifiers
CAS Registry Number
13122-18-4
SMILES
CC(CC(=O)OOC(C)(C)C)CC(C)(C)C
InChI Key
VSJBBIJIXZVVLQ-UHFFFAOYSA-N
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
Names and Synonyms
- Tert-Butyl Peroxy-3,5,5-Trimethylhexanoate Systematic Name
- Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester Synonym
- Peroxyhexanoic acid, 3,5,5-trimethyl-, tert-butyl ester Synonym
- tert-Butyl 3,5,5-trimethylperoxyhexanoate Synonym
- tert-Butyl peroxy-3,5,5-trimethylhexanoate Synonym
- Trigonox 42 Synonym
- Perbutyl 355 Synonym
- Trigonox 42S Synonym
- Luperox 270 Synonym
- Trigonox 42-50PS Synonym
- tert-Butyl 3,5,5-trimethylhexaneperoxoate Synonym
- Trigonox 42-40B Synonym
- Trigonox 42PR Synonym
- tert-Butyl 3,5,5-trimethylhexanoyl peroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.35 g/mol | CAS Common Chemistry |
| 230.34799999999993 g/mol | RDKit | |
| 230.348 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 |
| 3.7221 | RDKit | |
| Molar Refractivity | 64.78300000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 230.188194692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 230.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26O3.
