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Molecule
P-Menthane Hydroperoxide
CAS: 80-47-7 · C10H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-47-7
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
80-47-7
SMILES
CC1CCC(C(C)(C)OO)CC1
InChI Key
XSZYESUNPWGWFQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3
Names and Synonyms
- P-Menthane Hydroperoxide Common Name
- Hydroperoxide, 1-methyl-1-(4-methylcyclohexyl)ethyl Synonym
- p-Menth-8-yl hydroperoxide Synonym
- 1-Methyl-1-(4-methylcyclohexyl)ethyl hydroperoxide Synonym
- p-Menthane hydroperoxide Synonym
- Permentha H Synonym
- Trigonox NT Synonym
- Trigonox NT 50 Synonym
- Luperox PMHP Synonym
- Initiator PMH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.268 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.967 g/cm3 @ 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 |
| 3.0809 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 48.91480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 172.27 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
