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Tert-Butylperoxy 2-Ethylhexyl Carbonate
CAS: 34443-12-4 | C13H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34443-12-4
Molecular Formula:
C13H26O4
Molecular Mass:
246.35 g/mol
Names and Synonyms:
Tert-Butylperoxy 2-Ethylhexyl Carbonate
Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester
Peroxycarbonic acid, OO-tert-butyl O-(2-ethylhexyl) ester
OO-tert-Butyl O-(2-ethylhexyl) peroxycarbonate
Lupersol TBEC
Trigonox 117
O-(2-Ethylhexyl) OO-tert-butyl peroxycarbonate
Esperox C 496
tert-Butylperoxy 2-ethylhexyl carbonate
OO-tert-butyl O-(2-ethylhexyl) monoperoxycarbonate
Perbutyl E
Luperox TBEC
TBEC
Peroxan BEC
tert-Butylperoxy 2-ethylhexyl monocarbonate
T 117
2-Ethylhexyl tert-Butyl peroxy carbonate
tert-Butyl(2-ethylhexyl)monoperoxycarbonate
tert-Butyl 2-ethylhexyl monopercarbonate
Tx 117
Identifiers:
SMILES:
CCCCC(CC)COC(=O)OOC(C)(C)C
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
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 | 246.35 g/mol | CAS Common Chemistry |
| 246.34699999999995 g/mol | RDKit | |
| 246.183109312 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 |
| LogP | 4.086100000000004 | RDKit |
| Molar Refractivity | 66.57700000000006 | RDKit |
