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Tert-Butyl Peroxybenzoate
CAS: 614-45-9 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-45-9
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Tert-Butyl Peroxybenzoate
Benzenecarboperoxoic acid, 1,1-dimethylethyl ester
Peroxybenzoic acid, tert-butyl ester
tert-Butyl alcohol, peroxybenzoate
tert-Butyl perbenzoate
tert-Butyl peroxybenzoate
tert-Butyl benzoyl peroxide
Benzoyl tert-butyl peroxide
Perbutyl Z
Esperox 10
Chaloxyd TBPB
Kayabutyl B
Luperox P
Trigonox C
Interox TBPB-HA-M 1
TC 5 (vulcanizer)
TC 5
CP 02
CP 02 (catalyst)
Chaloxyd TBPB-HA-M 1
TBPB-HA-M 1
NSC 674
Link-Cup TBPB
t-Butyl peroxybenzoate
Trigonox C 50D
Norox TBPB
Trigonox 93
Luperox PXL
V 73
LQ-TBPB
TBPB
TBPB-HA-M 3
B 802799
Peroxan PB
Identifiers:
SMILES:
CC(C)(C)OOC(=O)c1ccccc1
InChI:
InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
Key Properties
Boiling Point
75-76 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
8 °C
CAS Common Chemistry
Density
1.02 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 | 194.23 g/mol | CAS Common Chemistry |
| 194.23000000000002 g/mol | RDKit | |
| 194.094294308 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.021 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_peroxybenzoate | CAS Common Chemistry |
| Boiling Point | 75-76 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OOC(C)(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJBRNHKUVLOCEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 8 °C | CAS Common Chemistry |
| Name | tert-Butyl peroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.573500000000001 | RDKit |
| Molar Refractivity | 52.69550000000004 | RDKit |
