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Molecule
Tert-Butyl Peroxypivalate
CAS: 927-07-1 · C9H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 927-07-1
- Molecular Formula
- C9H18O3
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
927-07-1
SMILES
CC(C)(C)OOC(=O)C(C)(C)C
InChI Key
OPQYOFWUFGEMRZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O3/c1-8(2,3)7(10)11-12-9(4,5)6/h1-6H3
Names and Synonyms
- Tert-Butyl Peroxypivalate Synonym
- Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester Synonym
- Peroxypivalic acid, tert-butyl ester Synonym
- tert-Butyl perpivalate Synonym
- Lupersol 11 Synonym
- Trigonox 25/75 Synonym
- tert-Butyl peroxypivalate Synonym
- tert-Butyl 2,2-dimethylperoxypropionate Synonym
- tert-Butyl trimethylperoxyacetate Synonym
- tert-Butyl 2,2-dimethylpropaneperoxoate Synonym
- Esperox 31M Synonym
- tert-Butyl tert-valeryl peroxide Synonym
- Perbutyl PV Synonym
- Kayaester P Synonym
- Kayaester P 70 Synonym
- Trigonox 25C75 Synonym
- Trigonox 25W33 Synonym
- Luperox 11M75 Synonym
- t-Butyl peroxypivalate Synonym
- Trigonox 25 Synonym
- Luperox 11 Synonym
- t-Butyl perpivalate Synonym
- Pivaloyl tert-butyl peroxide Synonym
- TBPV Synonym
- TX 25 Synonym
- C 32 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.23999999999998 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9092 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OOC(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O3/c1-8(2,3)7(10)11-12-9(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPQYOFWUFGEMRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl peroxypivalate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.3058000000000005 | RDKit |
| 2.3058 | RDKit | |
| Molar Refractivity | 46.385000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 174.125594436 g/mol | RDKit |
| Boiling Point | 63-65 °C @ 10-11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 174.24 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O3.
