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Molecule
Tert-Butylperoxy 2-Ethylhexyl Carbonate
CAS: 34443-12-4 · C13H26O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34443-12-4
- Molecular Formula
- C13H26O4
- Molecular Mass
- 246.35 g/mol
Identifiers
CAS Registry Number
34443-12-4
SMILES
CCCCC(CC)COC(=O)OOC(C)(C)C
InChI Key
BRQMAAFGEXNUOL-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O4/c1-6-8-9-11(7-2)10-15-12(14)16-17-13(3,4)5/h11H,6-10H2,1-5H3
Names and Synonyms
- Tert-Butylperoxy 2-Ethylhexyl Carbonate Synonym
- Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester Synonym
- Peroxycarbonic acid, OO-tert-butyl O-(2-ethylhexyl) ester Synonym
- OO-tert-Butyl O-(2-ethylhexyl) peroxycarbonate Synonym
- Lupersol TBEC Synonym
- Trigonox 117 Synonym
- O-(2-Ethylhexyl) OO-tert-butyl peroxycarbonate Synonym
- Esperox C 496 Synonym
- tert-Butylperoxy 2-ethylhexyl carbonate Synonym
- OO-tert-butyl O-(2-ethylhexyl) monoperoxycarbonate Synonym
- Perbutyl E Synonym
- Luperox TBEC Synonym
- TBEC Synonym
- Peroxan BEC Synonym
- tert-Butylperoxy 2-ethylhexyl monocarbonate Synonym
- T 117 Synonym
- 2-Ethylhexyl tert-Butyl peroxy carbonate Synonym
- tert-Butyl(2-ethylhexyl)monoperoxycarbonate Synonym
- tert-Butyl 2-ethylhexyl monopercarbonate Synonym
- Tx 117 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.35 g/mol | CAS Common Chemistry |
| 246.34699999999995 g/mol | RDKit | |
| 246.347 g/mol | RDKit | |
| Canonical SMILES | O=C(OOC(C)(C)C)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O4/c1-6-8-9-11(7-2)10-15-12(14)16-17-13(3,4)5/h11H,6-10H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRQMAAFGEXNUOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butylperoxy 2-ethylhexyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 4.086100000000004 | RDKit |
| 4.0861 | RDKit | |
| 3.86 | chempirical lib | |
| Molar Refractivity | 66.57700000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 246.183109312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 246.35 g/mol. Edit any field — others recompute live.
