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Tert-Butyl Peroxy-2-Ethylhexanoate
CAS: 3006-82-4 | C12H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3006-82-4
Molecular Formula:
C12H24O3
Molecular Mass:
216.32 g/mol
Names and Synonyms:
Tert-Butyl Peroxy-2-Ethylhexanoate
Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylethyl ester
Peroxyhexanoic acid, 2-ethyl-, tert-butyl ester
tert-Butyl 2-ethylperhexanoate
tert-Butyl peroxy-2-ethylhexanoate
tert-Butyl 2-ethylperoxyhexanoate
tert-Butyl 2-ethylhexaneperoxoate
Esperox 28
Chaloxyd P 1310
Chaloxyd P 1327
Perbutyl O
Lupersol PDO
Trigonox T 21S
Percure O
Trigonox 21
Interox TBPEH
Trigonox 21S
Trigonox 21OP050
Luperox 26
Trigonox 21C70
Lupersol PMS
TBPEH-LA-M 2
Luperox 26M50
Trigonox 21C50
Trigonox 210P50
2-Ethylhexanoyl tert-butyl peroxide
tert-Buty-peroxy 2-ethylhexanoate
LQ-TBPEH
curing agent OT
T 21S
Trigonox 21LS
Identifiers:
SMILES:
CCCCC(CC)C(=O)OOC(C)(C)C
InChI:
InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3
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 | 216.32 g/mol | CAS Common Chemistry |
| 216.32099999999997 g/mol | RDKit | |
| 216.172544628 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 |
| Molar Refractivity | 60.236000000000054 | RDKit |
