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Molecule
1-[(1-Hydroperoxycyclohexyl)Dioxy]Cyclohexanol
CAS: 78-18-2 · C12H22O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-18-2
- Molecular Formula
- C12H22O5
- Molecular Mass
- 246.30 g/mol
Identifiers
CAS Registry Number
78-18-2
SMILES
OOC1(OOC2(O)CCCCC2)CCCCC1
InChI Key
UICXTANXZJJIBC-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2
Names and Synonyms
- 1-[(1-Hydroperoxycyclohexyl)Dioxy]Cyclohexanol Systematic Name
- Cyclohexanol, 1-[(1-hydroperoxycyclohexyl)dioxy]- Synonym
- Peroxide, 1-hydroperoxycyclohexyl 1-hydroxycyclohexyl Synonym
- 1-[(1-Hydroperoxycyclohexyl)dioxy]cyclohexanol Synonym
- 1-Hydroxy-1′-hydroperoxydicyclohexyl peroxide Synonym
- Perhexa P Synonym
- 1-Hydroperoxycyclohexyl 1-hydroxycyclohexyl peroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.30 g/mol | CAS Common Chemistry |
| 246.30299999999988 g/mol | RDKit | |
| 246.303 g/mol | RDKit | |
| Canonical SMILES | OOC1(OOC2(O)CCCCC2)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UICXTANXZJJIBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C | CAS Common Chemistry |
| Name | 1-[(1-Hydroperoxycyclohexyl)dioxy]cyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.15 Ų | RDKit |
| LogP | 2.737300000000001 | RDKit |
| 2.7373 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 59.73460000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 246.14672380399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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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MW = 246.30 g/mol. Edit any field — others recompute live.
