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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 Weight:
116.15999999999998 g/mol
Names and Synonyms:
1,3-Cyclohexanediol
NSC 30235
1,3-Dihydroxycyclohexane
1,3-Benzenediol, hexahydro-
Resorcitol
1,3-Cyclohexanediol
Identifiers:
SMILES:
OC1CCCC(O)C1
InChI:
InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2
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 | 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.28220000000000006 | RDKit |
| molecular_mass | 116.16 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| cas-boiling-point | 138-141 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | OC1CCCC(O)C1 None | Legacy Database |
| cas-density | 1.0951 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RLMGYIOTPQVQJR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45 °C None | Legacy Database |
| cas-name | 1,3-Cyclohexanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.481599999999986 | RDKit |
