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Rel-(1R,2R)-1,2-Cyclohexanedimethanol
CAS: 25712-33-8 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25712-33-8
Molecular Formula:
C8H16O2
Molecular Weight:
144.21400000000003 g/mol
Names and Synonyms:
Rel-(1R,2R)-1,2-Cyclohexanedimethanol
1,2-Cyclohexanedimethanol, (1R,2R)-rel-
1,2-Cyclohexanedimethanol, trans-
rel-(1R,2R)-1,2-Cyclohexanedimethanol
trans-1,2-Cyclohexanedimethanol
trans-1,2-Bis(hydroxymethyl)cyclohexane
(1R,2R)-rel-1,2-Cyclohexanedimethanol
Identifiers:
SMILES:
OC[C@@H]1CCCC[C@H]1CO
InChI:
InChI=1/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.21400000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.115029752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7773999999999999 | RDKit |
| molecular_mass | 144.21 g/mol | Legacy Database |
| cas-boiling-point | 130-131 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | OCC1CCCCC1CO None | Legacy Database |
| cas-inchi | InChI=1/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/s2 None | Legacy Database |
| cas-inchi-key | InChIKey=XDODWINGEHBYRT-YZYOREDDNA-N None | Legacy Database |
| cas-melting-point | 57 °C None | Legacy Database |
| cas-name | rel-(1R,2R)-1,2-Cyclohexanedimethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.6196 | RDKit |
