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Molecule
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
Identifiers
CAS Registry Number
80-15-9
SMILES
CC(C)(OO)c1ccccc1
InChI Key
YQHLDYVWEZKEOX-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
Names and Synonyms
- Cumene Hydroperoxide Common Name
- Hydroperoxide, 1-methyl-1-phenylethyl Synonym
- Hydroperoxide, α,α-dimethylbenzyl Synonym
- 1-Methyl-1-phenylethyl hydroperoxide Synonym
- Cumene hydroperoxide Synonym
- Cumyl hydroperoxide Synonym
- α-Cumyl hydroperoxide Synonym
- α,α-Dimethylbenzyl hydroperoxide Synonym
- Isopropylbenzene hydroperoxide Synonym
- α-Cumene hydroperoxide Synonym
- Percumyl H Synonym
- Trigonox K 80 Synonym
- Cumenyl hydroperoxide Synonym
- 7-Cumyl hydroperoxide Synonym
- 2-Phenyl-2-propyl hydroperoxide Synonym
- Hyperiz Synonym
- Kayacumene H Synonym
- R 239A Synonym
- Trigonox R 239R Synonym
- Cumen hydroperoxide Synonym
- CHP 158 Synonym
- 2-Hydroperoxy-2-phenylpropane Synonym
- Percumyl H 80 Synonym
- Trigonox R 239A Synonym
- H 80 Synonym
- Luperox CU 90 Synonym
- CU 90 Synonym
- CHP 90 Synonym
- Percumyl H 18 Synonym
- 2-Phenylpropyl hydroperoxide Synonym
- Cumyl hydrogen peroxide Synonym
- CHP 5 Synonym
- Hyperis Synonym
- CHP Synonym
- Trigonox K 90 Synonym
- Percumyl H 90 Synonym
- CHPO Synonym
- Luperox CU 80 Synonym
- PH 80 Synonym
- Norox CHP Synonym
- CU 90L Synonym
- Peroxan CU 90L Synonym
- C 109598 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0619 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cumene_hydroperoxide | 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 |
| 2.4113 | RDKit | |
| Molar Refractivity | 43.181800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
| Boiling Point | 53 °C @ 0.098 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 152.19 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
