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1,1-Bis(Tert-Butylperoxy)Cyclohexane
CAS: 3006-86-8 | C14H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3006-86-8
Molecular Formula:
C14H28O4
Molecular Weight:
260.37399999999997 g/mol
Names and Synonyms:
1,1-Bis(Tert-Butylperoxy)Cyclohexane
Peroxide, 1,1′-cyclohexylidenebis[2-(1,1-dimethylethyl)
Peroxide, cyclohexylidenebis[tert-butyl
Peroxide, cyclohexylidenebis[(1,1-dimethylethyl)
1,1′-Cyclohexylidenebis[2-(1,1-dimethylethyl) peroxide]
1,1-Bis(tert-butylperoxy)cyclohexane
Lupersol 331-80B
1,1-di(tert-Butylperoxy)cyclohexane
Chaloxyd P 1250AL
Trigonox 22B50
Lupersol 331
Lupersol 321
Trigonox 22B75
1,1-Bis(tert-butyldioxy)cyclohexane
USP 400
Luperco 331XL
Trigonox 22
1,1-Di(t-butylperoxy)cyclohexane
Perhexa C
Luperox 331M50
CH 50-AL
USP 400P
Trigonox 22C50
Luperox 331
L 331
DP 275B
Perhexa C 40
Trigonox 22E70
Luperox 331M80
Perhexa CS
Perhexa C 75
Trigonox 22E50
Peroxan PK 122W
Tx 22E50
Luperox 331M70
CH 80
CH 80 (vulcanizer)
1,1-Bis(1,1-dimethylethylperoxy)cyclohexane
Perhexa C 80
1,1-Bis(t-butylperoxy)cyclohexane
Luperox 331XL
Luperox 331P80
PHC 40
Trigonox 22-70E
Perhexa C 79S
Identifiers:
SMILES:
CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1
InChI:
InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 260.37399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 260.198759376 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 18 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.92 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.140200000000004 | RDKit |
| molecular_mass | 260.37 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 52-54 °C @ Press: 0.15 Torr None | Legacy Database |
| cas-canonical-smile | O(OC1(OOC(C)(C)C)CCCCC1)C(C)(C)C None | Legacy Database |
| cas-density | 0.941 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HSLFISVKRDQEBY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1-Bis(tert-butylperoxy)cyclohexane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 69.66200000000006 | RDKit |
