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Molecule
1,4-Cyclohexanediol
CAS: 556-48-9 · C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 556-48-9
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
556-48-9
SMILES
OC1CCC(O)CC1
InChI Key
VKONPUDBRVKQLM-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2
Names and Synonyms
- 1,4-Cyclohexanediol Systematic Name
- 1,4-Cyclohexanediol Synonym
- Quinitol Synonym
- 1,4-Dihydroxycyclohexane Synonym
- NSC 5651 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 | 247-248 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCC(O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VKONPUDBRVKQLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 1,4-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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
