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Cumene Hydroperoxide
CAS: 80-15-9 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-15-9
Molecular Formula:
C9H12O2
Molecular Weight:
152.19299999999998 g/mol
Names and Synonyms:
Cumene Hydroperoxide
CHPO
Percumyl H 90
Trigonox K 90
CHP
Hyperis
CHP 5
Cumyl hydrogen peroxide
2-Phenylpropyl hydroperoxide
Percumyl H 18
CHP 90
CU 90
Luperox CU 90
H 80
Trigonox R 239A
Percumyl H 80
2-Hydroperoxy-2-phenylpropane
CHP 158
Cumen hydroperoxide
Trigonox R 239R
R 239A
Kayacumene H
Hyperiz
2-Phenyl-2-propyl hydroperoxide
7-Cumyl hydroperoxide
Cumenyl hydroperoxide
Trigonox K 80
Percumyl H
α-Cumene hydroperoxide
Isopropylbenzene hydroperoxide
α,α-Dimethylbenzyl hydroperoxide
α-Cumyl hydroperoxide
Cumyl hydroperoxide
Cumene hydroperoxide
1-Methyl-1-phenylethyl hydroperoxide
Hydroperoxide, α,α-dimethylbenzyl
Hydroperoxide, 1-methyl-1-phenylethyl
C 109598
Peroxan CU 90L
CU 90L
Norox CHP
PH 80
Luperox CU 80
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
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 | 152.19 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cumene_hydroperoxide None | Legacy Database |
| cas-boiling-point | 53 °C @ Press: 0.098 Torr None | Legacy Database |
| cas-canonical-smile | OOC(C=1C=CC=CC1)(C)C None | Legacy Database |
| cas-density | 1.0619 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YQHLDYVWEZKEOX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -10 °C None | Legacy Database |
| cas-name | Cumene hydroperoxide None | Legacy Database |
| wikipedia-name | Cumene hydroperoxide None | Legacy Database |
| LogP | 2.4113000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 152.19299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 152.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.181800000000024 | RDKit |
