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Molecule
1,2-Hexanediol
CAS: 6920-22-5 · C6H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6920-22-5
- Molecular Formula
- C6H14O2
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
6920-22-5
SMILES
CCCCC(O)CO
InChI Key
FHKSXSQHXQEMOK-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
Names and Synonyms
- 1,2-Hexanediol Systematic Name
- 1,2-Hexanediol Synonym
- 5,6-Dihydroxyhexane Synonym
- 1,2-Dihydroxyhexane Synonym
- (±)-Hexane-1,2-diol Synonym
- DL-1,2-Hexanediol Synonym
- 1,2-Hexyleneglycol Synonym
- KMO 6 Synonym
- Hydrolite 6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17599999999997 g/mol | RDKit | |
| 118.176 g/mol | RDKit | |
| Canonical SMILES | OCC(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FHKSXSQHXQEMOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Hexanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.5298 | RDKit |
| Molar Refractivity | 32.61759999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.099379688 g/mol | RDKit |
| Boiling Point | 96-98 °C @ 1.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 118.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2.
