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Trans-1,2-Cyclohexanediol
CAS: 1460-57-7 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1460-57-7
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
Trans-1,2-Cyclohexanediol
1,2-Cyclohexanediol, (1R,2R)-rel-
1,2-Cyclohexanediol, trans-
rel-(1R,2R)-1,2-Cyclohexanediol
trans-1,2-Cyclohexanediol
trans-1,2-Dihydroxycyclohexane
1,2-trans-Cyclohexanediol
1,2-trans-Dihydroxycyclohexane
trans-2-Hydroxycyclohexanol
(±)-trans-1,2-Cyclohexanediol
NSC 150568
NSC 34836
Identifiers:
SMILES:
O[C@H]1CCCC[C@@H]1O
InChI:
InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/s2
Key Properties
Boiling Point
117 °C
CAS Common Chemistry
Melting Point
101-104 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Boiling Point | 117 °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-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=PFURGBBHAOXLIO-IOMOGOHMNA-N | CAS Common Chemistry |
| Melting Point | 101-104 °C | CAS Common Chemistry |
| Name | trans-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 |
| Molar Refractivity | 30.481599999999986 | RDKit |
