Back to Search
Trans-1,4-Cyclohexanediol
CAS: 6995-79-5 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6995-79-5
Molecular Formula:
C6H12O2
Molecular Weight:
116.15999999999998 g/mol
Names and Synonyms:
Trans-1,4-Cyclohexanediol
trans-1,4-Dihydroxycyclohexane
trans-1,4-Cyclohexanediol
1,4-Cyclohexanediol, trans-
Identifiers:
SMILES:
O[C@H]1CC[C@H](O)CC1
InChI:
InChI=1/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.16 g/mol | Legacy Database |
| cas-canonical-smile | OC1CCC(O)CC1 None | Legacy Database |
| cas-inchi | InChI=1/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6- None | Legacy Database |
| cas-inchi-key | InChIKey=VKONPUDBRVKQLM-IZLXSQMJNA-N None | Legacy Database |
| cas-melting-point | 143 °C None | Legacy Database |
| cas-name | trans-1,4-Cyclohexanediol None | Legacy Database |
| LogP | 0.28220000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.481599999999986 | RDKit |
