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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 Weight:
90.12199999999999 g/mol
Names and Synonyms:
Tert-Butyl Hydroperoxide
Common Name
2-Methylpropane-2-peroxol
Synonym
H 70
Synonym
Luperox TBH
Synonym
Peroxan BHP 10
Synonym
Luperox TBHP
Synonym
T-HYDRO
Synonym
Kayabutyl H 70
Synonym
Luperox H 70
Synonym
NSC 672
Synonym
Luperox TBH 70X
Synonym
Perbutyl H 69
Synonym
TBHP
Synonym
tert-Butyl hydrogen peroxide
Synonym
Perbutyl H 80
Synonym
t-Butyl hydroperoxide
Synonym
Perbutyl H 69T
Synonym
Kayabutyl H
Synonym
Trigonox A-W 70
Synonym
2-Hydroperoxy-2-methylpropane
Synonym
Perbutyl H
Synonym
Cadox TBH
Synonym
1,1-Dimethylethyl hydroperoxide
Synonym
tert-Butyl hydroperoxide
Synonym
Hydroperoxide, 1,1-dimethylethyl
Synonym
Identifiers:
SMILES:
CC(C)(C)OO
InChI:
InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
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 | 90.12 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Butyl_hydroperoxide None | Legacy Database |
| cas-boiling-point | 35 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | OOC(C)(C)C None | Legacy Database |
| cas-density | 0.8960 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CIHOLLKRGTVIJN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Butyl hydroperoxide None | Legacy Database |
| wikipedia-name | tert-Butyl hydroperoxide None | Legacy Database |
| cas-melting-point | -8 °C None | Legacy Database |
| LogP | 1.2745 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.466799999999992 | RDKit |