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Di-Tert-Butyl Peroxide
CAS: 110-05-4 | C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-05-4
Molecular Formula:
C8H18O2
Molecular Mass:
146.23 g/mol
Names and Synonyms:
Di-Tert-Butyl Peroxide
Peroxide, bis(1,1-dimethylethyl)
tert-Butyl peroxide
Bis(1,1-dimethylethyl) peroxide
Cadox TBP
DTBP
Bis(tert-butyl) peroxide
Trigonox B
Perbutyl D
B 50Elq
Interox DTB
Kayabutyl D
Peroximon DB
Luperox DI
TC 4
TC 4 (catalyst)
Di-t-butylperoxide
NSC 673
DTBP (peroxide)
Peroxan DB
Di-tert-butyl peroxide
DTPB
TC 4N
2-(tert-Butylperoxy)-2-methylpropane
B 100924
Identifiers:
SMILES:
CC(C)(C)OOC(C)(C)C
InChI:
InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3
Key Properties
Boiling Point
111 °C
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
0.79 g/cm³
CAS Common Chemistry
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 | 146.23 g/mol | CAS Common Chemistry |
| 146.130679816 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7910 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Di-tert-butyl_peroxide | CAS Common Chemistry |
| Boiling Point | 111 °C | CAS Common Chemistry |
| Canonical SMILES | O(OC(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSXWFXONGKSEMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | tert-Butyl peroxide | CAS Common Chemistry |
| Di-tert-butyl peroxide | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.531600000000001 | RDKit |
| Molar Refractivity | 41.67600000000001 | RDKit |
