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Molecule
Tert-Butyl Hydroperoxide
CAS: 75-91-2 · C4H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-91-2
- Molecular Formula
- C4H10O2
- Molecular Mass
- 90.12 g/mol
Identifiers
CAS Registry Number
75-91-2
SMILES
CC(C)(C)OO
InChI Key
CIHOLLKRGTVIJN-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
Names and Synonyms
- Tert-Butyl Hydroperoxide Common Name
- Hydroperoxide, 1,1-dimethylethyl Synonym
- tert-Butyl hydroperoxide Synonym
- 1,1-Dimethylethyl hydroperoxide Synonym
- Cadox TBH Synonym
- Perbutyl H Synonym
- 2-Hydroperoxy-2-methylpropane Synonym
- Trigonox A-W 70 Synonym
- Kayabutyl H Synonym
- Perbutyl H 69T Synonym
- t-Butyl hydroperoxide Synonym
- Perbutyl H 80 Synonym
- tert-Butyl hydrogen peroxide Synonym
- TBHP Synonym
- Perbutyl H 69 Synonym
- Luperox TBH 70X Synonym
- NSC 672 Synonym
- Luperox H 70 Synonym
- Kayabutyl H 70 Synonym
- T-HYDRO Synonym
- Luperox TBHP Synonym
- Peroxan BHP 10 Synonym
- Luperox TBH Synonym
- H 70 Synonym
- 2-Methylpropane-2-peroxol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.12 g/mol | CAS Common Chemistry |
| 90.12199999999999 g/mol | RDKit | |
| 90.122 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8960 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_hydroperoxide | 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 |
| 1.23 | chempirical lib | |
| Molar Refractivity | 23.466799999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.06807956 g/mol | RDKit |
| Boiling Point | 35 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 90.12 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O2.
