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Cumene Hydroperoxide
CAS: 80-15-9 | C9H12O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
80-15-9
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
Cumene Hydroperoxide
Hydroperoxide, 1-methyl-1-phenylethyl
Hydroperoxide, α,α-dimethylbenzyl
1-Methyl-1-phenylethyl hydroperoxide
Cumene hydroperoxide
Cumyl hydroperoxide
α-Cumyl hydroperoxide
α,α-Dimethylbenzyl hydroperoxide
Isopropylbenzene hydroperoxide
α-Cumene hydroperoxide
Percumyl H
Trigonox K 80
Cumenyl hydroperoxide
7-Cumyl hydroperoxide
2-Phenyl-2-propyl hydroperoxide
Hyperiz
Kayacumene H
R 239A
Trigonox R 239R
Cumen hydroperoxide
CHP 158
2-Hydroperoxy-2-phenylpropane
Percumyl H 80
Trigonox R 239A
H 80
Luperox CU 90
CU 90
CHP 90
Percumyl H 18
2-Phenylpropyl hydroperoxide
Cumyl hydrogen peroxide
CHP 5
Hyperis
CHP
Trigonox K 90
Percumyl H 90
CHPO
Luperox CU 80
PH 80
Norox CHP
CU 90L
Peroxan CU 90L
C 109598
Identifiers:
SMILES:
CC(C)(OO)c1ccccc1
InChI:
InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
Key Properties
Boiling Point
53 °C @ Press: 0.098 Torr
CAS Common Chemistry
Melting Point
-10 °C
CAS Common Chemistry
Density
1.06 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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0619 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cumene_hydroperoxide | CAS Common Chemistry |
| Boiling Point | 53 °C @ Press: 0.098 Torr | CAS Common Chemistry |
| Canonical SMILES | OOC(C=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQHLDYVWEZKEOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | Cumene hydroperoxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.4113000000000007 | RDKit |
| Molar Refractivity | 43.181800000000024 | RDKit |
Related Molecules
Other compounds with formula C9H12O2
