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Molecule
Rel-(1R,2R)-1,2-Cyclohexanedimethanol
CAS: 25712-33-8 · C8H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25712-33-8
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
25712-33-8
SMILES
OC[C@@H]1CCCC[C@H]1CO
InChI Key
XDODWINGEHBYRT-YZYOREDDNA-N
InChI
InChI=1/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/s2
Names and Synonyms
- Rel-(1R,2R)-1,2-Cyclohexanedimethanol Synonym
- 1,2-Cyclohexanedimethanol, (1R,2R)-rel- Synonym
- 1,2-Cyclohexanedimethanol, trans- Synonym
- rel-(1R,2R)-1,2-Cyclohexanedimethanol Synonym
- trans-1,2-Cyclohexanedimethanol Synonym
- trans-1,2-Bis(hydroxymethyl)cyclohexane Synonym
- (1R,2R)-rel-1,2-Cyclohexanedimethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.21400000000003 g/mol | RDKit | |
| 144.214 g/mol | RDKit | |
| Canonical SMILES | OCC1CCCCC1CO | CAS Common Chemistry |
| InChI | InChI=1/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=XDODWINGEHBYRT-YZYOREDDNA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | rel-(1R,2R)-1,2-Cyclohexanedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7773999999999999 | RDKit |
| 0.7774 | RDKit | |
| Molar Refractivity | 39.6196 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.115029752 g/mol | RDKit |
| Boiling Point | 130-131 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 144.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
