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1,1-Bis(Tert-Butylperoxy)-3,3,5-Trimethylcyclohexane
CAS: 6731-36-8 | C17H34O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6731-36-8
Molecular Formula:
C17H34O4
Molecular Weight:
302.45500000000004 g/mol
Names and Synonyms:
1,1-Bis(Tert-Butylperoxy)-3,3,5-Trimethylcyclohexane
Peroxide, 1,1′-(3,3,5-trimethylcyclohexylidene)bis[2-(1,1-dimethylethyl)
Peroxide, (3,3,5-trimethylcyclohexylidene)bis[tert-butyl
Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl)
1,1′-(3,3,5-Trimethylcyclohexylidene)bis[2-(1,1-dimethylethyl) peroxide]
1,1-Di-tert-butylperoxy-3,5,5-trimethylcyclohexane
3,3,5-Trimethyl-1,1-bis(tert-butylperoxy)cyclohexane
1,1-Bis(tert-butylperoxy)-3,5,5-trimethylcyclohexane
1,1-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
Trigonox 29B50
Lupersol 231
Trigonox 29/40
1,1-Bis(tert-butyldioxy)-3,3,5-trimethylcyclohexane
gem-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
Luperco 231XL
1,1-Di-tert-butylperoxy-3,3,5-trimethylcyclohexane
Trigonox 29B75
gem-Di-tert-butylperoxy-3,3,5-trimethylcyclohexane
Perhexa 3M
Luperox 231
Luperco 231G
Trigonox 29
Luperco 231XLP
Varox 231XL
Trigonox 29/40MB
1,1-Bis(tert-butyl)-3,3,5-trimethylcyclohexane peroxide
1,1-Di(t-butylperoxy)-3,3,5-trimethylcyclohexane
Perhexa 3M40
Trigonox 29C75
Luperco 231G40
Tx 29
Trigonox 29B90
Lupersol 230XL
Luperox 231-50
Interox TMCH 40IC
Trigonox 29-40B-PD
Luperox 231XL
Lupersol L 231
Trigonox 29A
Sanperox CY 1.1
TX 29B50
Link-Cup TMCH
Luperox 231XL40SP
USP 495D
Varox 231
Varox 231XL40
Luperox 231P75
Perhexa 3M40V
Trigonox 29-40B-GR
TX 29/40
1,1-Bis(tert-butyloxy-oxy)3,3,5-trimethylcyclohexane
Irgacure 335
1,2-tert-Butyl 3,3,5-trimethylcyclohexane peroxide
1,1-Di(di-tert-butyl peroxy)-3,3,5-trimethylcyclohexane
TMCH
1,1-Bis(t-butylperoxy)-3,3,5-trimethylcyclohexane
3M
1,1-Bis(1,1-dimethylethylperoxy)-3,3,5-trimethylcyclohexane
1,1,5-Trimethyl-3,3-bis(tert-butylperoxy)cyclohexane
Trigonox 29E90
Peroxan PK 295V
Trigonox 29-40B-GR-E
Identifiers:
SMILES:
CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
InChI:
InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 302.46 g/mol | Legacy Database |
| cas-canonical-smile | O(OC1(OOC(C)(C)C)CC(C)CC(C)(C)C1)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NALFRYPTRXKZPN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90 °C (decomp) None | Legacy Database |
| cas-name | 1,1-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane None | Legacy Database |
| LogP | 5.022300000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 302.45500000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 302.245709568 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 83.37300000000008 | RDKit |
