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Molecule
Tert-Butyl Peroxy-2-Ethylhexanoate
CAS: 3006-82-4 · C12H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3006-82-4
- Molecular Formula
- C12H24O3
- Molecular Mass
- 216.32 g/mol
Identifiers
CAS Registry Number
3006-82-4
SMILES
CCCCC(CC)C(=O)OOC(C)(C)C
InChI Key
WYKYCHHWIJXDAO-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3
Names and Synonyms
- Tert-Butyl Peroxy-2-Ethylhexanoate Synonym
- Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylethyl ester Synonym
- Peroxyhexanoic acid, 2-ethyl-, tert-butyl ester Synonym
- tert-Butyl 2-ethylperhexanoate Synonym
- tert-Butyl peroxy-2-ethylhexanoate Synonym
- tert-Butyl 2-ethylperoxyhexanoate Synonym
- tert-Butyl 2-ethylhexaneperoxoate Synonym
- Esperox 28 Synonym
- Chaloxyd P 1310 Synonym
- Chaloxyd P 1327 Synonym
- Perbutyl O Synonym
- Lupersol PDO Synonym
- Trigonox T 21S Synonym
- Percure O Synonym
- Trigonox 21 Synonym
- Interox TBPEH Synonym
- Trigonox 21S Synonym
- Trigonox 21OP050 Synonym
- Luperox 26 Synonym
- Trigonox 21C70 Synonym
- Lupersol PMS Synonym
- TBPEH-LA-M 2 Synonym
- Luperox 26M50 Synonym
- Trigonox 21C50 Synonym
- Trigonox 210P50 Synonym
- 2-Ethylhexanoyl tert-butyl peroxide Synonym
- tert-Buty-peroxy 2-ethylhexanoate Synonym
- LQ-TBPEH Synonym
- curing agent OT Synonym
- T 21S Synonym
- Trigonox 21LS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.32 g/mol | CAS Common Chemistry |
| 216.32099999999997 g/mol | RDKit | |
| 216.321 g/mol | RDKit | |
| Canonical SMILES | O=C(OOC(C)(C)C)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYKYCHHWIJXDAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl peroxy-2-ethylhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.4761000000000024 | RDKit |
| 3.4761 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 60.236000000000054 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 216.172544628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 216.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O3.
