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1,6-Hexanediol
CAS: 629-11-8 | C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-11-8
Molecular Formula:
C6H14O2
Molecular Weight:
118.176 g/mol
Names and Synonyms:
1,6-Hexanediol
1,6-Hexanediol
Hexamethylene glycol
Hexamethylenediol
1,6-Dihydroxyhexane
α,ω-Hexanediol
ω-Hexanediol
NSC 508
1,6-Hexylene glycol
Hexane-1,6-diol
Identifiers:
SMILES:
OCCCCCCO
InChI:
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
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 | 118.18 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,6-Hexanediol None | Legacy Database |
| cas-boiling-point | 208 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCCCCCO None | Legacy Database |
| cas-density | 0.967 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XXMIOPMDWAUFGU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42.8 °C None | Legacy Database |
| cas-name | 1,6-Hexanediol None | Legacy Database |
| wikipedia-name | 1,6-Hexanediol None | Legacy Database |
| LogP | 0.5313999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.176 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 | 5 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 | 32.63959999999998 | RDKit |
