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Molecule
1,3-Cyclohexanediol
CAS: 504-01-8 · C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 504-01-8
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
504-01-8
SMILES
OC1CCCC(O)C1
InChI Key
RLMGYIOTPQVQJR-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2
Names and Synonyms
- 1,3-Cyclohexanediol Systematic Name
- 1,3-Cyclohexanediol Synonym
- Resorcitol Synonym
- 1,3-Benzenediol, hexahydro- Synonym
- 1,3-Dihydroxycyclohexane Synonym
- NSC 30235 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 | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0951 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | OC1CCCC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RLMGYIOTPQVQJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 1,3-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 |
| Boiling Point | 138-141 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 116.16 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
