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1,2-Hexanediol
CAS: 6920-22-5 | C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6920-22-5
Molecular Formula:
C6H14O2
Molecular Weight:
118.17599999999997 g/mol
Names and Synonyms:
1,2-Hexanediol
Hydrolite 6
KMO 6
1,2-Hexyleneglycol
DL-1,2-Hexanediol
(±)-Hexane-1,2-diol
1,2-Dihydroxyhexane
5,6-Dihydroxyhexane
1,2-Hexanediol
Identifiers:
SMILES:
CCCCC(O)CO
InChI:
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
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 | 118.17599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.099379688 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 | 4 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 | 0.5298 | RDKit |
| molecular_mass | 118.18 g/mol | Legacy Database |
| cas-boiling-point | 96-98 °C @ Press: 1.0 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FHKSXSQHXQEMOK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,2-Hexanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.61759999999998 | RDKit |
