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P-Menthane Hydroperoxide
CAS: 80-47-7 | C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-47-7
Molecular Formula:
C10H20O2
Molecular Mass:
172.27 g/mol
Names and Synonyms:
P-Menthane Hydroperoxide
Hydroperoxide, 1-methyl-1-(4-methylcyclohexyl)ethyl
p-Menth-8-yl hydroperoxide
1-Methyl-1-(4-methylcyclohexyl)ethyl hydroperoxide
p-Menthane hydroperoxide
Permentha H
Trigonox NT
Trigonox NT 50
Luperox PMHP
Initiator PMH
Identifiers:
SMILES:
CC1CCC(C(C)(C)OO)CC1
InChI:
InChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3
Key Properties
Density
0.97 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 | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.14632988 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.967 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OOC(C)(C)C1CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSZYESUNPWGWFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | p-Menthane hydroperoxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.0809000000000015 | RDKit |
| Molar Refractivity | 48.91480000000003 | RDKit |
