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Tert-Butyl Hydroperoxide
CAS: 75-91-2 | C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-91-2
Molecular Formula:
C4H10O2
Molecular Mass:
90.12 g/mol
Names and Synonyms:
Tert-Butyl Hydroperoxide
Hydroperoxide, 1,1-dimethylethyl
tert-Butyl hydroperoxide
1,1-Dimethylethyl hydroperoxide
Cadox TBH
Perbutyl H
2-Hydroperoxy-2-methylpropane
Trigonox A-W 70
Kayabutyl H
Perbutyl H 69T
t-Butyl hydroperoxide
Perbutyl H 80
tert-Butyl hydrogen peroxide
TBHP
Perbutyl H 69
Luperox TBH 70X
NSC 672
Luperox H 70
Kayabutyl H 70
T-HYDRO
Luperox TBHP
Peroxan BHP 10
Luperox TBH
H 70
2-Methylpropane-2-peroxol
Identifiers:
SMILES:
CC(C)(C)OO
InChI:
InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
Key Properties
Boiling Point
35 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
-8 °C
CAS Common Chemistry
Density
0.90 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 | 90.12 g/mol | CAS Common Chemistry |
| 90.12199999999999 g/mol | RDKit | |
| 90.06807956 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8960 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_hydroperoxide | CAS Common Chemistry |
| Boiling Point | 35 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | OOC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIHOLLKRGTVIJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8 °C | CAS Common Chemistry |
| Name | tert-Butyl hydroperoxide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.2745 | RDKit |
| Molar Refractivity | 23.466799999999992 | RDKit |
