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Molecule
Cis-1,2-Cyclohexanediol
CAS: 1792-81-0 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1792-81-0
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
1792-81-0
SMILES
O[C@@H]1CCCC[C@@H]1O
InChI Key
PFURGBBHAOXLIO-OLQVQODUNA-N
InChI
InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+
Names and Synonyms
- Cis-1,2-Cyclohexanediol Synonym
- 1,2-Cyclohexanediol, (1R,2S)-rel- Synonym
- 1,2-Cyclohexanediol, cis- Synonym
- rel-(1R,2S)-1,2-Cyclohexanediol Synonym
- cis-1,2-Cyclohexanediol Synonym
- Grandidentol Synonym
- 1,2-cis-Dihydroxycyclohexane Synonym
- cis-2-Hydroxycyclohexanol Synonym
- cis-1,2-Dihydroxycyclohexane Synonym
- meso-cis-1,2-Cyclohexanediol Synonym
- meso-1,2-Cyclohexanediol Synonym
- 1,2-cis-Cyclohexaneanediol Synonym
- NSC 52143 Synonym
- (1R,2S)-1,2-Cyclohexanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCCCC1O | CAS Common Chemistry |
| InChI | InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=PFURGBBHAOXLIO-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | cis-1,2-Cyclohexanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.28220000000000006 | RDKit |
| 0.2822 | RDKit | |
| Molar Refractivity | 30.481599999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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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MW = 116.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
